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

C33H35N3O2 — CID 59415020

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

3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415020) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 59415020
• Molecular Formula: C33H35N3O2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.27
• IUPAC Name: 3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(C(C)(C)C)cc1)C2
• InChI: InChI=1S/C33H35N3O2/c1-23-34-29-22-35(30(37)21-24-15-17-27(18-16-24)33(2,3)4)20-19-28(29)32(38)36(23)31(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,31H,19-22H2,1-4H3
• InChIKey: LZRMDTWWECMHQK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415020) is 3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(C(C)(C)C)cc1)C2.

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

The InChIKey is LZRMDTWWECMHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-23-34-29-22-35(30(37)21-24-15-17-27(18-16-24)33(2,3)4)20-19-28(29)32(38)36(23)31(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,31H,19-22H2,1-4H3.

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

3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 505.66 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).