2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C23H22ClN3O4S — CID 6496359

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 6496359) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 6496359
• Molecular Formula: C23H22ClN3O4S
• Molecular Weight: 471.97 g/mol
• Exact Mass: 471.10
• IUPAC Name: 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: COc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC
• InChI: InChI=1S/C23H22ClN3O4S/c1-27-21-20(22(29)26-23(27)32-12-13-4-7-15(24)8-5-13)16(11-19(28)25-21)14-6-9-17(30-2)18(10-14)31-3/h4-10,16H,11-12H2,1-3H3,(H,25,28)
• InChIKey: KAFRPDZDCGBMBC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.97
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 6496359) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is COc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC.

What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The InChIKey is KAFRPDZDCGBMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-27-21-20(22(29)26-23(27)32-12-13-4-7-15(24)8-5-13)16(11-19(28)25-21)14-6-9-17(30-2)18(10-14)31-3/h4-10,16H,11-12H2,1-3H3,(H,25,28).

What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 471.97 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 6496359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).