N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

C19H23FN4O4S — CID 142913922

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 142913922) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 142913922
• Molecular Formula: C19H23FN4O4S
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.14
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
• SMILES: C=S(C)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
• InChI: InChI=1S/C19H23FN4O4S/c1-23(29(2,3)28)14-5-4-10-24-17(14)22-15(16(25)19(24)27)18(26)21-11-12-6-8-13(20)9-7-12/h6-9,14,25H,2,4-5,10-11H2,1,3H3,(H,21,26)
• InChIKey: WMRAAESPDFKDOV-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (CID 142913922) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is C=S(C)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is WMRAAESPDFKDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-23(29(2,3)28)14-5-4-10-24-17(14)22-15(16(25)19(24)27)18(26)21-11-12-6-8-13(20)9-7-12/h6-9,14,25H,2,4-5,10-11H2,1,3H3,(H,21,26).

What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 142913922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).