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

C25H20ClF3N4 — CID 24912304

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

6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24912304) has the molecular formula C25H20ClF3N4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24912304
• Molecular Formula: C25H20ClF3N4
• Molecular Weight: 468.91 g/mol
• Exact Mass: 468.13
• IUPAC Name: 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: Cc1cccc2cc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)ncc4C3)c(Cl)nc12
• InChI: InChI=1S/C25H20ClF3N4/c1-15-3-2-4-17-11-18(23(26)32-22(15)17)13-33-10-9-21-19(14-33)12-30-24(31-21)16-5-7-20(8-6-16)25(27,28)29/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: LNDRVWVNEKRKMB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.91
LogP ≤ 5	6.23
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-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24912304) is 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cccc2cc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)ncc4C3)c(Cl)nc12.

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

The InChIKey is LNDRVWVNEKRKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4/c1-15-3-2-4-17-11-18(23(26)32-22(15)17)13-33-10-9-21-19(14-33)12-30-24(31-21)16-5-7-20(8-6-16)25(27,28)29/h2-8,11-12H,9-10,13-14H2,1H3.

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

6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 468.91 g/mol, XLogP of 6.23, 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-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24912304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).