2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C14H18N4O4 — CID 133332336

IUPAC2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)(CCO)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-14(2,6-8-19)9-15-12-11(18(21)22)13(20)17-7-4-3-5-10(17)16-12/h3-5,7,15,19H,6,8-9H2,1-2H3
InChIKeyPTXNGURVTUTZPW-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.42
Rot. Bonds6

About 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133332336) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133332336
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)(CCO)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-14(2,6-8-19)9-15-12-11(18(21)22)13(20)17-7-4-3-5-10(17)16-12/h3-5,7,15,19H,6,8-9H2,1-2H3
InChIKeyPTXNGURVTUTZPW-UHFFFAOYSA-N
XLogP1.42
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95776941
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133375847
3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
CID 46633325
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 137271845
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 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133332336) is 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CC(C)(CCO)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PTXNGURVTUTZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-14(2,6-8-19)9-15-12-11(18(21)22)13(20)17-7-4-3-5-10(17)16-12/h3-5,7,15,19H,6,8-9H2,1-2H3.
What are the key properties of 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 306.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133332336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).