6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C24H27ClN4 — CID 24912305

About 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24912305) has the molecular formula C24H27ClN4 and a molecular weight of 406.96 g/mol. Its IUPAC name is 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24912305
• Molecular Formula: C24H27ClN4
• Molecular Weight: 406.96 g/mol
• Exact Mass: 406.19
• IUPAC Name: 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: Cc1cccc2cc(CN3CCc4nc(C5CCCCC5)ncc4C3)c(Cl)nc12
• InChI: InChI=1S/C24H27ClN4/c1-16-6-5-9-18-12-19(23(25)28-22(16)18)14-29-11-10-21-20(15-29)13-26-24(27-21)17-7-3-2-4-8-17/h5-6,9,12-13,17H,2-4,7-8,10-11,14-15H2,1H3
• InChIKey: XSHDWNSWGQXLAW-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
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-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24912305) is 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cccc2cc(CN3CCc4nc(C5CCCCC5)ncc4C3)c(Cl)nc12.

What is the InChIKey of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is XSHDWNSWGQXLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4/c1-16-6-5-9-18-12-19(23(25)28-22(16)18)14-29-11-10-21-20(15-29)13-26-24(27-21)17-7-3-2-4-8-17/h5-6,9,12-13,17H,2-4,7-8,10-11,14-15H2,1H3.

What are the key properties of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 406.96 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24912305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).