prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H22FN3O3S — CID 135657940

About prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135657940) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135657940
• Molecular Formula: C21H22FN3O3S
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.14
• IUPAC Name: prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2C1c1cccc(F)c1
• InChI: InChI=1S/C21H22FN3O3S/c1-4-9-28-20(27)15-12(3)23-18-17(16(15)13-7-6-8-14(22)11-13)19(26)25-21(24-18)29-10-5-2/h4,6-8,11,16H,1,5,9-10H2,2-3H3,(H2,23,24,25,26)
• InChIKey: ANNQXTZVMZBJFK-UHFFFAOYSA-N
• XLogP: 3.97
• 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	415.49
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135657940) is prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2C1c1cccc(F)c1.

What is the InChIKey of prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ANNQXTZVMZBJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-4-9-28-20(27)15-12(3)23-18-17(16(15)13-7-6-8-14(22)11-13)19(26)25-21(24-18)29-10-5-2/h4,6-8,11,16H,1,5,9-10H2,2-3H3,(H2,23,24,25,26).

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

prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135657940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).