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

C27H23F3N4O2 — CID 135946834

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

6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946834) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135946834
• Molecular Formula: C27H23F3N4O2
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.18
• IUPAC Name: 6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-c2cccc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)[nH]c(=O)c4C3)n2)cc1
• InChI: InChI=1S/C27H23F3N4O2/c1-36-21-11-7-17(8-12-21)23-4-2-3-20(31-23)15-34-14-13-24-22(16-34)26(35)33-25(32-24)18-5-9-19(10-6-18)27(28,29)30/h2-12H,13-16H2,1H3,(H,32,33,35)
• InChIKey: PQLLWYOXUNKUPI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946834) is 6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cccc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)[nH]c(=O)c4C3)n2)cc1.

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

The InChIKey is PQLLWYOXUNKUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-36-21-11-7-17(8-12-21)23-4-2-3-20(31-23)15-34-14-13-24-22(16-34)26(35)33-25(32-24)18-5-9-19(10-6-18)27(28,29)30/h2-12H,13-16H2,1H3,(H,32,33,35).

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

6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 492.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(4-methoxyphenyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).