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

C29H28BrN3O — CID 59314817

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

3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314817) has the molecular formula C29H28BrN3O and a molecular weight of 514.47 g/mol. Its IUPAC name is 3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 59314817
• Molecular Formula: C29H28BrN3O
• Molecular Weight: 514.47 g/mol
• Exact Mass: 513.14
• IUPAC Name: 3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(Br)c1
• InChI: InChI=1S/C29H28BrN3O/c1-20-13-14-24(26(30)17-20)18-32-16-15-27-25(19-32)29(34)33(21(2)31-27)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,28H,15-16,18-19H2,1-2H3
• InChIKey: SYWYYWQANYMHIE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314817) is 3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Cc1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(Br)c1.

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

The InChIKey is SYWYYWQANYMHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O/c1-20-13-14-24(26(30)17-20)18-32-16-15-27-25(19-32)29(34)33(21(2)31-27)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,28H,15-16,18-19H2,1-2H3.

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

3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 514.47 g/mol, XLogP of 5.82, 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-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).