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

C30H28Cl2N4O6S — CID 155691243

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

7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155691243) has the molecular formula C30H28Cl2N4O6S and a molecular weight of 643.55 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 155691243
• Molecular Formula: C30H28Cl2N4O6S
• Molecular Weight: 643.55 g/mol
• Exact Mass: 642.11
• IUPAC Name: 7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: COc1ccc(CNc2nc3c(c(=O)n2-c2cc(OC)cc(S(C)(=O)=O)c2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C30H28Cl2N4O6S/c1-41-21-7-4-18(5-8-21)16-33-30-34-27-17-35(28(37)19-6-9-25(31)26(32)12-19)11-10-24(27)29(38)36(30)20-13-22(42-2)15-23(14-20)43(3,39)40/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,33,34)
• InChIKey: VTGMNIWXAPFVLU-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.55
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155691243) is 7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COc1ccc(CNc2nc3c(c(=O)n2-c2cc(OC)cc(S(C)(=O)=O)c2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

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

The InChIKey is VTGMNIWXAPFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O6S/c1-41-21-7-4-18(5-8-21)16-33-30-34-27-17-35(28(37)19-6-9-25(31)26(32)12-19)11-10-24(27)29(38)36(30)20-13-22(42-2)15-23(14-20)43(3,39)40/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,33,34).

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

7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 643.55 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155691243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).