7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C25H26Cl2N4O2S — CID 155113248

About 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113248) has the molecular formula C25H26Cl2N4O2S and a molecular weight of 517.48 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 155113248
• Molecular Formula: C25H26Cl2N4O2S
• Molecular Weight: 517.48 g/mol
• Exact Mass: 516.12
• IUPAC Name: 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CSc1ccc(-n2c(NC(C)C)nc3c(c2=O)C(C)CN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C25H26Cl2N4O2S/c1-14(2)28-25-29-21-13-30(23(32)16-5-10-19(26)20(27)11-16)12-15(3)22(21)24(33)31(25)17-6-8-18(34-4)9-7-17/h5-11,14-15H,12-13H2,1-4H3,(H,28,29)
• InChIKey: OPNSMQKBFCOLME-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113248) is 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CSc1ccc(-n2c(NC(C)C)nc3c(c2=O)C(C)CN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

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

The InChIKey is OPNSMQKBFCOLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2S/c1-14(2)28-25-29-21-13-30(23(32)16-5-10-19(26)20(27)11-16)12-15(3)22(21)24(33)31(25)17-6-8-18(34-4)9-7-17/h5-11,14-15H,12-13H2,1-4H3,(H,28,29).

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

7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 517.48 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).