9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

C21H29FN5O3P — CID 142913907

About 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 142913907) has the molecular formula C21H29FN5O3P and a molecular weight of 449.47 g/mol. Its IUPAC name is 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 142913907
• Molecular Formula: C21H29FN5O3P
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.20
• IUPAC Name: 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
• SMILES: C=P(C)(N(C)C)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
• InChI: InChI=1S/C21H29FN5O3P/c1-25(2)31(4,5)26(3)16-7-6-12-27-19(16)24-17(18(28)21(27)30)20(29)23-13-14-8-10-15(22)11-9-14/h8-11,16,28H,4,6-7,12-13H2,1-3,5H3,(H,23,29)
• InChIKey: LMAFGNIQUFEQKS-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (CID 142913907) is 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is C=P(C)(N(C)C)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.

What is the InChIKey of 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is LMAFGNIQUFEQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN5O3P/c1-25(2)31(4,5)26(3)16-7-6-12-27-19(16)24-17(18(28)21(27)30)20(29)23-13-14-8-10-15(22)11-9-14/h8-11,16,28H,4,6-7,12-13H2,1-3,5H3,(H,23,29).

What are the key properties of 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 142913907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).