(5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C25H27N3O4S — CID 94080362

About (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080362) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 94080362
• Molecular Formula: C25H27N3O4S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.17
• IUPAC Name: (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(C)cc1)n2C
• InChI: InChI=1S/C25H27N3O4S/c1-5-32-22-17(7-6-8-19(22)31-4)18-13-20(29)26-23-21(18)24(30)27-25(28(23)3)33-14-16-11-9-15(2)10-12-16/h6-12,18H,5,13-14H2,1-4H3,(H,26,29)/t18-/m1/s1
• InChIKey: DQGMZJBZGMIODH-GOSISDBHSA-N
• XLogP: 4.26
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080362) is (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(C)cc1)n2C.

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

The InChIKey is DQGMZJBZGMIODH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-5-32-22-17(7-6-8-19(22)31-4)18-13-20(29)26-23-21(18)24(30)27-25(28(23)3)33-14-16-11-9-15(2)10-12-16/h6-12,18H,5,13-14H2,1-4H3,(H,26,29)/t18-/m1/s1.

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

(5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 465.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).