N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C31H37FN8O3S — CID 178137655

About N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137655) has the molecular formula C31H37FN8O3S and a molecular weight of 620.76 g/mol. Its IUPAC name is N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• PubChem CID: 178137655
• Molecular Formula: C31H37FN8O3S
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.27
• IUPAC Name: N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• SMILES: CCCC/C(=C\c1cnc(N)cc1C)CNC(=O)C1CCc2ncc(NC)c(=O)n21.N/C(=N\C(=S)C=O)c1cccc(F)c1
• InChI: InChI=1S/C22H30N6O2.C9H7FN2OS/c1-4-5-6-15(10-16-12-25-19(23)9-14(16)2)11-27-21(29)18-7-8-20-26-13-17(24-3)22(30)28(18)20;10-7-3-1-2-6(4-7)9(11)12-8(14)5-13/h9-10,12-13,18,24H,4-8,11H2,1-3H3,(H2,23,25)(H,27,29);1-5H,(H2,11,12,14)/b15-10+
• InChIKey: QYLPEOPZLDUEJL-GYVLLFFHSA-N
• XLogP: 3.51
• TPSA: 170.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137655) is N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is CCCC/C(=C\c1cnc(N)cc1C)CNC(=O)C1CCc2ncc(NC)c(=O)n21.N/C(=N\C(=S)C=O)c1cccc(F)c1.

What is the InChIKey of N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is QYLPEOPZLDUEJL-GYVLLFFHSA-N. The full InChI is InChI=1S/C22H30N6O2.C9H7FN2OS/c1-4-5-6-15(10-16-12-25-19(23)9-14(16)2)11-27-21(29)18-7-8-20-26-13-17(24-3)22(30)28(18)20;10-7-3-1-2-6(4-7)9(11)12-8(14)5-13/h9-10,12-13,18,24H,4-8,11H2,1-3H3,(H2,23,25)(H,27,29);1-5H,(H2,11,12,14)/b15-10+;.

What are the key properties of N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 620.76 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-(3-fluorophenyl)methylidene]-2-oxoethanethioamide;N-[(2E)-2-[(6-amino-4-methyl-3-pyridinyl)methylidene]hexyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).