methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H25N3O3S — CID 135816886

About methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135816886) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135816886
• Molecular Formula: C21H25N3O3S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.16
• IUPAC Name: methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccccc1C
• InChI: InChI=1S/C21H25N3O3S/c1-11(2)10-28-21-23-18-17(19(25)24-21)16(14-9-7-6-8-12(14)3)15(13(4)22-18)20(26)27-5/h6-9,11,16H,10H2,1-5H3,(H2,22,23,24,25)/t16-/m1/s1
• InChIKey: YOKCBWRJRRCNFC-MRXNPFEDSA-N
• XLogP: 3.83
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135816886) is methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccccc1C.

What is the InChIKey of methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is YOKCBWRJRRCNFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-11(2)10-28-21-23-18-17(19(25)24-21)16(14-9-7-6-8-12(14)3)15(13(4)22-18)20(26)27-5/h6-9,11,16H,10H2,1-5H3,(H2,22,23,24,25)/t16-/m1/s1.

What are the key properties of methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135816886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).