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

C20H25BrFN5O4S — CID 142913899

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

N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 142913899) has the molecular formula C20H25BrFN5O4S and a molecular weight of 530.42 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 142913899
• Molecular Formula: C20H25BrFN5O4S
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.08
• IUPAC Name: N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
• SMILES: C=S(=O)(N(C)C)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)c(Br)c1)c(O)c2=O
• InChI: InChI=1S/C20H25BrFN5O4S/c1-25(2)32(4,31)26(3)15-6-5-9-27-18(15)24-16(17(28)20(27)30)19(29)23-11-12-7-8-14(22)13(21)10-12/h7-8,10,15,28H,4-6,9,11H2,1-3H3,(H,23,29)
• InChIKey: BMDKPPVBODNODL-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	1.66
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-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (CID 142913899) is N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is C=S(=O)(N(C)C)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)c(Br)c1)c(O)c2=O.

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

The InChIKey is BMDKPPVBODNODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN5O4S/c1-25(2)32(4,31)26(3)15-6-5-9-27-18(15)24-16(17(28)20(27)30)19(29)23-11-12-7-8-14(22)13(21)10-12/h7-8,10,15,28H,4-6,9,11H2,1-3H3,(H,23,29).

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

N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 530.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 142913899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).