[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone

C27H22ClN3O — CID 134794191

About [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone

[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone (PubChem CID 134794191) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone
• PubChem CID: 134794191
• Molecular Formula: C27H22ClN3O
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.15
• IUPAC Name: [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)nc(-c4ccccc4)c3C2)cc1
• InChI: InChI=1S/C27H22ClN3O/c1-18-7-9-21(10-8-18)27(32)31-16-15-24-23(17-31)25(19-5-3-2-4-6-19)30-26(29-24)20-11-13-22(28)14-12-20/h2-14H,15-17H2,1H3
• InChIKey: MGCPNBAUMAIEND-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone?

The IUPAC name of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone (CID 134794191) is [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)nc(-c4ccccc4)c3C2)cc1.

What is the InChIKey of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone?

The InChIKey is MGCPNBAUMAIEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O/c1-18-7-9-21(10-8-18)27(32)31-16-15-24-23(17-31)25(19-5-3-2-4-6-19)30-26(29-24)20-11-13-22(28)14-12-20/h2-14H,15-17H2,1H3.

What are the key properties of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone?

[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone has a molecular weight of 439.95 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 134794191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).