3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C28H25F2N3O — CID 25135090

About 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 25135090) has the molecular formula C28H25F2N3O and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 25135090
• Molecular Formula: C28H25F2N3O
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.20
• IUPAC Name: 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1cccc(F)c1F)CC2
• InChI: InChI=1S/C28H25F2N3O/c1-19-31-25-15-16-32(17-22-13-8-14-24(29)26(22)30)18-23(25)28(34)33(19)27(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,27H,15-18H2,1H3
• InChIKey: NEZMYRJAEYVHMW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 25135090) is 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1cccc(F)c1F)CC2.

What is the InChIKey of 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is NEZMYRJAEYVHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O/c1-19-31-25-15-16-32(17-22-13-8-14-24(29)26(22)30)18-23(25)28(34)33(19)27(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,27H,15-18H2,1H3.

What are the key properties of 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 457.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 25135090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).