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

C26H28Cl2N4O4S — CID 167416545

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

7-(3,4-dichlorobenzoyl)-6-ethyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167416545) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-6-ethyl-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)-6-ethyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 167416545
• Molecular Formula: C26H28Cl2N4O4S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.12
• IUPAC Name: 7-(3,4-dichlorobenzoyl)-6-ethyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CCC1Cc2c(nc(NC(C)C)n(-c3ccc(S(C)(=O)=O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H28Cl2N4O4S/c1-5-17-13-20-23(14-31(17)24(33)16-6-11-21(27)22(28)12-16)30-26(29-15(2)3)32(25(20)34)18-7-9-19(10-8-18)37(4,35)36/h6-12,15,17H,5,13-14H2,1-4H3,(H,29,30)
• InChIKey: SHBHWFRVDGPDMF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-6-ethyl-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)-6-ethyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167416545) is 7-(3,4-dichlorobenzoyl)-6-ethyl-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)-6-ethyl-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)-6-ethyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCC1Cc2c(nc(NC(C)C)n(-c3ccc(S(C)(=O)=O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is SHBHWFRVDGPDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S/c1-5-17-13-20-23(14-31(17)24(33)16-6-11-21(27)22(28)12-16)30-26(29-15(2)3)32(25(20)34)18-7-9-19(10-8-18)37(4,35)36/h6-12,15,17H,5,13-14H2,1-4H3,(H,29,30).

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

7-(3,4-dichlorobenzoyl)-6-ethyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 563.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorobenzoyl)-6-ethyl-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167416545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).