ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C31H28N4O6S — CID 135519622

About ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135519622) has the molecular formula C31H28N4O6S and a molecular weight of 584.65 g/mol. Its IUPAC name is ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135519622
• Molecular Formula: C31H28N4O6S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.17
• IUPAC Name: ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H28N4O6S/c1-3-40-30(37)25-19(2)32-28-27(26(25)22-11-15-24(16-12-22)41-17-20-7-5-4-6-8-20)29(36)34-31(33-28)42-18-21-9-13-23(14-10-21)35(38)39/h4-16,26H,3,17-18H2,1-2H3,(H2,32,33,34,36)
• InChIKey: HOVJJLXPUMPQIV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 136.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135519622) is ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is HOVJJLXPUMPQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6S/c1-3-40-30(37)25-19(2)32-28-27(26(25)22-11-15-24(16-12-22)41-17-20-7-5-4-6-8-20)29(36)34-31(33-28)42-18-21-9-13-23(14-10-21)35(38)39/h4-16,26H,3,17-18H2,1-2H3,(H2,32,33,34,36).

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

ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 584.65 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135519622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).