Metabolite 2,4-diamino-6,7-dimethoxyquinazoline

Name

2,4-diamino-6,7-dimethoxyquinazoline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

X8C5VTG33W

CAS number

Not Available

Weight

Average: 220.2279
Monoisotopic: 220.096025648

Chemical Formula

C₁₀H₁₂N₄O₂

InChI Key

ZCIPYVXKMWNKLZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H12N4O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3,(H4,11,12,13,14)

IUPAC Name

6,7-dimethoxyquinazoline-2,4-diamine

SMILES

COC1=C(OC)C=C2C(=N)NC(=N)NC2=C1

Reactions

Prazosin

2,4-diamino-6,7-dimethoxyquinazoline and 2-(l-Piperazinyl)- 4-amino-6,7 - dimethoxyquinazoline

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-0920000000-c8f8ee2847a23019f4c7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-9222416a59c1bbaf4e5a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-8ef1ae18763df6dba781
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-610d710949dd480f3361
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-0490000000-e01d6252bb1a36ace286
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03g0-0910000000-86929b4293aaf1bed3eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fu-1900000000-c48fff3202f6d6cc65fc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-14902ee98d80e40378c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-6b79106b44b34752b967
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-f12bc8d770d47f1271ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0290000000-a016c615b6161c7397e2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xr-4900000000-968f9bfe4cf217d01bf5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0iki-0910000000-5855c9980eeca6fd6e45

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.4757913	predicted	DarkChem Lite v0.1.0
[M-H]-	157.3243913	predicted	DarkChem Lite v0.1.0
[M-H]-	157.4757913	predicted	DarkChem Lite v0.1.0
[M-H]-	157.3243913	predicted	DarkChem Lite v0.1.0
[M-H]-	153.32637	predicted	DeepCCS 1.0 (2019)
[M-H]-	153.32637	predicted	DeepCCS 1.0 (2019)
[M+H]+	157.3966913	predicted	DarkChem Lite v0.1.0
[M+H]+	157.0906913	predicted	DarkChem Lite v0.1.0
[M+H]+	157.3966913	predicted	DarkChem Lite v0.1.0
[M+H]+	157.0906913	predicted	DarkChem Lite v0.1.0
[M+H]+	155.68439	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.68439	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.7837913	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.8712913	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.7837913	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.8712913	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.77751	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.77751	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060724
ChemSpider: 3335651
ChEMBL: CHEMBL3249225
ZINC: ZINC000000389291

Predicted Properties

Property	Value	Source
Water Solubility	4.16 mg/mL	ALOGPS
logP	1.05	ALOGPS
logP	0.73	Chemaxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	17.68	Chemaxon
pKa (Strongest Basic)	7.65	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	96.28 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	61.39 m³·mol^-1	Chemaxon
Polarizability	22.34 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 2,4-diamino-6,7-dimethoxyquinazoline

Structure for 2,4-diamino-6,7-dimethoxyquinazoline

Collision Cross Sections (CCS)