6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one

C24H27ClN4O2 — CID 123846102

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one
SMILESC=Cc1c(Cc2ccc(Cl)nc2)cc2c(=O)n(C3CCCCC3O)cnc2c1N(C)C
InChIInChI=1S/C24H27ClN4O2/c1-4-17-16(11-15-9-10-21(25)26-13-15)12-18-22(23(17)28(2)3)27-14-29(24(18)31)19-7-5-6-8-20(19)30/h4,9-10,12-14,19-20,30H,1,5-8,11H2,2-3H3
InChIKeyIQPDQXFWLQUYAA-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.22
Rot. Bonds5

About 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one

6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one (PubChem CID 123846102) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one
PubChem CID123846102
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one
SMILESC=Cc1c(Cc2ccc(Cl)nc2)cc2c(=O)n(C3CCCCC3O)cnc2c1N(C)C
InChIInChI=1S/C24H27ClN4O2/c1-4-17-16(11-15-9-10-21(25)26-13-15)12-18-22(23(17)28(2)3)27-14-29(24(18)31)19-7-5-6-8-20(19)30/h4,9-10,12-14,19-20,30H,1,5-8,11H2,2-3H3
InChIKeyIQPDQXFWLQUYAA-UHFFFAOYSA-N
XLogP4.22
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one 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-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one (CID 123846102) is 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one is C=Cc1c(Cc2ccc(Cl)nc2)cc2c(=O)n(C3CCCCC3O)cnc2c1N(C)C.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one?
The InChIKey is IQPDQXFWLQUYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-4-17-16(11-15-9-10-21(25)26-13-15)12-18-22(23(17)28(2)3)27-14-29(24(18)31)19-7-5-6-8-20(19)30/h4,9-10,12-14,19-20,30H,1,5-8,11H2,2-3H3.
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one?
6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one has a molecular weight of 438.96 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-8-(dimethylamino)-7-ethenyl-3-(2-hydroxycyclohexyl)quinazolin-4-one is sourced from PubChem (CID 123846102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).