4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile

C17H13ClN4O2 — CID 169095838

IUPAC4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
SMILESCOc1cc2nc(Cl)nc(Nc3ccc(C#N)cc3)c2cc1OC
InChIInChI=1S/C17H13ClN4O2/c1-23-14-7-12-13(8-15(14)24-2)21-17(18)22-16(12)20-11-5-3-10(9-19)4-6-11/h3-8H,1-2H3,(H,20,21,22)
InChIKeyHLRVRFAIPJDPIA-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.92
Rot. Bonds4

About 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile

4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile (PubChem CID 169095838) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
PubChem CID169095838
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
SMILESCOc1cc2nc(Cl)nc(Nc3ccc(C#N)cc3)c2cc1OC
InChIInChI=1S/C17H13ClN4O2/c1-23-14-7-12-13(8-15(14)24-2)21-17(18)22-16(12)20-11-5-3-10(9-19)4-6-11/h3-8H,1-2H3,(H,20,21,22)
InChIKeyHLRVRFAIPJDPIA-UHFFFAOYSA-N
XLogP3.92
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2-chloro-6,7-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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile (CID 169095838) is 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile is COc1cc2nc(Cl)nc(Nc3ccc(C#N)cc3)c2cc1OC.
What is the InChIKey of 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
The InChIKey is HLRVRFAIPJDPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-23-14-7-12-13(8-15(14)24-2)21-17(18)22-16(12)20-11-5-3-10(9-19)4-6-11/h3-8H,1-2H3,(H,20,21,22).
What are the key properties of 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile?
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile has a molecular weight of 340.77 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile is sourced from PubChem (CID 169095838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).