2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C26H20ClF3N4O — CID 135945396

About 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945396) has the molecular formula C26H20ClF3N4O and a molecular weight of 496.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135945396
• Molecular Formula: C26H20ClF3N4O
• Molecular Weight: 496.92 g/mol
• Exact Mass: 496.13
• IUPAC Name: 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(-c3ccccc3C(F)(F)F)nc1)CC2
• InChI: InChI=1S/C26H20ClF3N4O/c27-18-8-6-17(7-9-18)24-32-23-11-12-34(15-20(23)25(35)33-24)14-16-5-10-22(31-13-16)19-3-1-2-4-21(19)26(28,29)30/h1-10,13H,11-12,14-15H2,(H,32,33,35)
• InChIKey: FEPQDLPANPZYBT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.92
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945396) is 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(-c3ccccc3C(F)(F)F)nc1)CC2.

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

The InChIKey is FEPQDLPANPZYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O/c27-18-8-6-17(7-9-18)24-32-23-11-12-34(15-20(23)25(35)33-24)14-16-5-10-22(31-13-16)19-3-1-2-4-21(19)26(28,29)30/h1-10,13H,11-12,14-15H2,(H,32,33,35).

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

2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 496.92 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-6-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).