(6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C30H28Cl2N4O5S — CID 167416453

About (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167416453) has the molecular formula C30H28Cl2N4O5S and a molecular weight of 627.55 g/mol. Its IUPAC name is (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 167416453
• Molecular Formula: C30H28Cl2N4O5S
• Molecular Weight: 627.55 g/mol
• Exact Mass: 626.12
• IUPAC Name: (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: COc1ccc(CNc2nc3c(c(=O)n2-c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C30H28Cl2N4O5S/c1-18-14-24-27(17-35(18)28(37)20-6-13-25(31)26(32)15-20)34-30(33-16-19-4-9-22(41-2)10-5-19)36(29(24)38)21-7-11-23(12-8-21)42(3,39)40/h4-13,15,18H,14,16-17H2,1-3H3,(H,33,34)/t18-/m0/s1
• InChIKey: HTIZJRSBLCYMTF-SFHVURJKSA-N
• XLogP: 5.15
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167416453) is (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COc1ccc(CNc2nc3c(c(=O)n2-c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

What is the InChIKey of (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is HTIZJRSBLCYMTF-SFHVURJKSA-N. The full InChI is InChI=1S/C30H28Cl2N4O5S/c1-18-14-24-27(17-35(18)28(37)20-6-13-25(31)26(32)15-20)34-30(33-16-19-4-9-22(41-2)10-5-19)36(29(24)38)21-7-11-23(12-8-21)42(3,39)40/h4-13,15,18H,14,16-17H2,1-3H3,(H,33,34)/t18-/m0/s1.

What are the key properties of (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 627.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6-methyl-3-(4-methylsulfonylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167416453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).