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

C22H27N3O3S — CID 136762010

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

ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 136762010) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 136762010
• Molecular Formula: C22H27N3O3S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.18
• IUPAC Name: ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C22H27N3O3S/c1-5-7-12-29-22-24-19-18(20(26)25-22)17(15-11-9-8-10-13(15)3)16(14(4)23-19)21(27)28-6-2/h8-11,17H,5-7,12H2,1-4H3,(H2,23,24,25,26)/t17-/m0/s1
• InChIKey: ZAVXZWOFIRJGCA-KRWDZBQOSA-N
• XLogP: 4.37
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 136762010) is ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C)C(C(=O)OCC)=C(C)N2.

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

The InChIKey is ZAVXZWOFIRJGCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-5-7-12-29-22-24-19-18(20(26)25-22)17(15-11-9-8-10-13(15)3)16(14(4)23-19)21(27)28-6-2/h8-11,17H,5-7,12H2,1-4H3,(H2,23,24,25,26)/t17-/m0/s1.

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

ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136762010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).