3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one

C11H9N7O4 — CID 137271845

IUPAC3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1[nH]nc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H9N7O4/c19-10-8(18(21)22)9(12-5-6-13-11(20)16-15-6)14-7-3-1-2-4-17(7)10/h1-4,12H,5H2,(H2,13,15,16,20)
InChIKeyIUNUZQUDMFMHHG-UHFFFAOYSA-N
MW303.24 g/mol
LogP-0.37
Rot. Bonds4

About 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 137271845) has the molecular formula C11H9N7O4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID137271845
Molecular FormulaC11H9N7O4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1[nH]nc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H9N7O4/c19-10-8(18(21)22)9(12-5-6-13-11(20)16-15-6)14-7-3-1-2-4-17(7)10/h1-4,12H,5H2,(H2,13,15,16,20)
InChIKeyIUNUZQUDMFMHHG-UHFFFAOYSA-N
XLogP-0.37
TPSA151.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 55729028
3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
CID 46633325
2-[[2-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide
CID 51133897
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732
3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one
CID 43067229
2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 97070706

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one (CID 137271845) is 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one is O=c1[nH]nc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])[nH]1.
What is the InChIKey of 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IUNUZQUDMFMHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O4/c19-10-8(18(21)22)9(12-5-6-13-11(20)16-15-6)14-7-3-1-2-4-17(7)10/h1-4,12H,5H2,(H2,13,15,16,20).
What are the key properties of 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 303.24 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 137271845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).