6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H21ClN4O — CID 135943384

About 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943384) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135943384
• Molecular Formula: C24H21ClN4O
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.14
• IUPAC Name: 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccc2nc(Cl)c(CN3CCc4nc(-c5ccccc5)[nH]c(=O)c4C3)cc2c1
• InChI: InChI=1S/C24H21ClN4O/c1-15-7-8-20-17(11-15)12-18(22(25)26-20)13-29-10-9-21-19(14-29)24(30)28-23(27-21)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13-14H2,1H3,(H,27,28,30)
• InChIKey: UXFPLLWQHNYMSU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943384) is 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc2nc(Cl)c(CN3CCc4nc(-c5ccccc5)[nH]c(=O)c4C3)cc2c1.

What is the InChIKey of 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is UXFPLLWQHNYMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c1-15-7-8-20-17(11-15)12-18(22(25)26-20)13-29-10-9-21-19(14-29)24(30)28-23(27-21)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13-14H2,1H3,(H,27,28,30).

What are the key properties of 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 416.91 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).