1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one

C13H14N4O3 — CID 75379838

IUPAC1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one
SMILESCC(C)(C)c1nccc(-n2ccc(=O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H14N4O3/c1-13(2,3)12-14-6-4-11(15-12)16-7-5-10(18)9(8-16)17(19)20/h4-8H,1-3H3
InChIKeyLAWIPIKPOFLAEU-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.83
Rot. Bonds2

About 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one

1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one (PubChem CID 75379838) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one
PubChem CID75379838
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one
SMILESCC(C)(C)c1nccc(-n2ccc(=O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H14N4O3/c1-13(2,3)12-14-6-4-11(15-12)16-7-5-10(18)9(8-16)17(19)20/h4-8H,1-3H3
InChIKeyLAWIPIKPOFLAEU-UHFFFAOYSA-N
XLogP1.83
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one?
The IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one (CID 75379838) is 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one.
What is the SMILES notation for 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one?
The canonical SMILES for 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one is CC(C)(C)c1nccc(-n2ccc(=O)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one?
The InChIKey is LAWIPIKPOFLAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(2,3)12-14-6-4-11(15-12)16-7-5-10(18)9(8-16)17(19)20/h4-8H,1-3H3.
What are the key properties of 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one?
1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one has a molecular weight of 274.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one is sourced from PubChem (CID 75379838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).