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

C25H26ClN3O3S — CID 94080479

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

(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080479) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 94080479
• Molecular Formula: C25H26ClN3O3S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.14
• IUPAC Name: (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CC(C)COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1
• InChI: InChI=1S/C25H26ClN3O3S/c1-15(2)13-32-19-10-6-17(7-11-19)20-12-21(30)27-23-22(20)24(31)28-25(29(23)3)33-14-16-4-8-18(26)9-5-16/h4-11,15,20H,12-14H2,1-3H3,(H,27,30)/t20-/m1/s1
• InChIKey: REUFUEWXLCOCFC-HXUWFJFHSA-N
• XLogP: 5.23
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080479) is (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CC(C)COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1.

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

The InChIKey is REUFUEWXLCOCFC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-15(2)13-32-19-10-6-17(7-11-19)20-12-21(30)27-23-22(20)24(31)28-25(29(23)3)33-14-16-4-8-18(26)9-5-16/h4-11,15,20H,12-14H2,1-3H3,(H,27,30)/t20-/m1/s1.

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

(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 484.02 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).