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

C25H26Cl2N4O4S — CID 155113240

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

7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113240) has the molecular formula C25H26Cl2N4O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 155113240
• Molecular Formula: C25H26Cl2N4O4S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.11
• IUPAC Name: 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)C(C)CN(C(=O)c1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C25H26Cl2N4O4S/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(9-7-17)36(4,34)35/h5-11,14-15H,12-13H2,1-4H3,(H,28,29)
• InChIKey: JKHQEEFVYNQMQR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113240) is 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-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-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)C(C)CN(C(=O)c1ccc(Cl)c(Cl)c1)C2.

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

The InChIKey is JKHQEEFVYNQMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4S/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(9-7-17)36(4,34)35/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-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 549.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorobenzoyl)-5-methyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).