3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one

C14H13N7O3 — CID 43067229

IUPAC3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCCNc2cnccn2)nc2ccccn12
InChIInChI=1S/C14H13N7O3/c22-14-12(21(23)24)13(19-11-3-1-2-8-20(11)14)18-7-6-17-10-9-15-4-5-16-10/h1-5,8-9,18H,6-7H2,(H,16,17)
InChIKeyUCIXPZPVYCDOOE-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.92
Rot. Bonds6

About 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 43067229) has the molecular formula C14H13N7O3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID43067229
Molecular FormulaC14H13N7O3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCCNc2cnccn2)nc2ccccn12
InChIInChI=1S/C14H13N7O3/c22-14-12(21(23)24)13(19-11-3-1-2-8-20(11)14)18-7-6-17-10-9-15-4-5-16-10/h1-5,8-9,18H,6-7H2,(H,16,17)
InChIKeyUCIXPZPVYCDOOE-UHFFFAOYSA-N
XLogP0.92
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
CID 46633325
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
CID 42947555
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[[2-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92864355
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133390167
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 137271845
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

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one (CID 43067229) is 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCCNc2cnccn2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UCIXPZPVYCDOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O3/c22-14-12(21(23)24)13(19-11-3-1-2-8-20(11)14)18-7-6-17-10-9-15-4-5-16-10/h1-5,8-9,18H,6-7H2,(H,16,17).
What are the key properties of 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 327.30 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43067229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).