3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile

C17H14N4O2 — CID 110434481

IUPAC3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
SMILESCOc1ccc2c(Nc3cccc(C#N)c3)ncnc2c1OC
InChIInChI=1S/C17H14N4O2/c1-22-14-7-6-13-15(16(14)23-2)19-10-20-17(13)21-12-5-3-4-11(8-12)9-18/h3-8,10H,1-2H3,(H,19,20,21)
InChIKeyIJMKVFOEZALICH-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.26
Rot. Bonds4

About 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile

3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile (PubChem CID 110434481) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
PubChem CID110434481
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
SMILESCOc1ccc2c(Nc3cccc(C#N)c3)ncnc2c1OC
InChIInChI=1S/C17H14N4O2/c1-22-14-7-6-13-15(16(14)23-2)19-10-20-17(13)21-12-5-3-4-11(8-12)9-18/h3-8,10H,1-2H3,(H,19,20,21)
InChIKeyIJMKVFOEZALICH-UHFFFAOYSA-N
XLogP3.26
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,8-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434448
methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
CID 110434452
7,8-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 110434476
7,8-dimethoxy-N-(4-propoxyphenyl)quinazolin-4-amine
CID 110434470
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dimethoxyquinazolin-4-amine
CID 110434461
3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863108
4-cyano-N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 22732246
6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 24767191
methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
CID 114214005
N-[3-[(3-cyano-7,8-dimethoxyquinolin-4-yl)amino]phenyl]acetamide
CID 90766636

Frequently Asked Questions

What is the IUPAC name of 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile (CID 110434481) is 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile is COc1ccc2c(Nc3cccc(C#N)c3)ncnc2c1OC.
What is the InChIKey of 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The InChIKey is IJMKVFOEZALICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-22-14-7-6-13-15(16(14)23-2)19-10-20-17(13)21-12-5-3-4-11(8-12)9-18/h3-8,10H,1-2H3,(H,19,20,21).
What are the key properties of 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile?
3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile has a molecular weight of 306.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile is sourced from PubChem (CID 110434481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).