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

C23H23N3O4S — CID 94080335

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

(5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080335) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: (5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 94080335
• Molecular Formula: C23H23N3O4S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: (5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1O
• InChI: InChI=1S/C23H23N3O4S/c1-13-5-4-6-14(9-13)12-31-23-25-22(29)20-16(11-19(28)24-21(20)26(23)2)15-7-8-18(30-3)17(27)10-15/h4-10,16,27H,11-12H2,1-3H3,(H,24,28)/t16-/m1/s1
• InChIKey: RKZFQNTWOVRTLS-MRXNPFEDSA-N
• XLogP: 3.57
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080335) is (5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for (5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1O.

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

The InChIKey is RKZFQNTWOVRTLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-13-5-4-6-14(9-13)12-31-23-25-22(29)20-16(11-19(28)24-21(20)26(23)2)15-7-8-18(30-3)17(27)10-15/h4-10,16,27H,11-12H2,1-3H3,(H,24,28)/t16-/m1/s1.

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

(5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 437.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).