6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine

C24H21ClN4 — CID 91371593

IUPAC6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
SMILESClc1ccccc1C1CC2CN=C(NCc3cccnc3)N=C2c2ccccc21
InChIInChI=1S/C24H21ClN4/c25-22-10-4-3-8-19(22)21-12-17-15-28-24(27-14-16-6-5-11-26-13-16)29-23(17)20-9-2-1-7-18(20)21/h1-11,13,17,21H,12,14-15H2,(H,27,28)
InChIKeyGJEYVJSLYIIBLY-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.84
Rot. Bonds3

About 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine

6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine (PubChem CID 91371593) has the molecular formula C24H21ClN4 and a molecular weight of 400.91 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
PubChem CID91371593
Molecular FormulaC24H21ClN4
Molecular Weight400.91 g/mol
Exact Mass400.15
IUPAC Name6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
SMILESClc1ccccc1C1CC2CN=C(NCc3cccnc3)N=C2c2ccccc21
InChIInChI=1S/C24H21ClN4/c25-22-10-4-3-8-19(22)21-12-17-15-28-24(27-14-16-6-5-11-26-13-16)29-23(17)20-9-2-1-7-18(20)21/h1-11,13,17,21H,12,14-15H2,(H,27,28)
InChIKeyGJEYVJSLYIIBLY-UHFFFAOYSA-N
XLogP4.84
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine 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 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine (CID 91371593) is 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine is Clc1ccccc1C1CC2CN=C(NCc3cccnc3)N=C2c2ccccc21.
What is the InChIKey of 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The InChIKey is GJEYVJSLYIIBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4/c25-22-10-4-3-8-19(22)21-12-17-15-28-24(27-14-16-6-5-11-26-13-16)29-23(17)20-9-2-1-7-18(20)21/h1-11,13,17,21H,12,14-15H2,(H,27,28).
What are the key properties of 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine has a molecular weight of 400.91 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91371593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).