1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone

C13H12N4O3 — CID 873527

IUPAC1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc([N+](=O)[O-])cc2)nc1N
InChIInChI=1S/C13H12N4O3/c1-7-11(8(2)18)12(14)16-13(15-7)9-3-5-10(6-4-9)17(19)20/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyUGHHEUOJHKIVBN-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.15
Rot. Bonds3

About 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone

1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone (PubChem CID 873527) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone
PubChem CID873527
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc([N+](=O)[O-])cc2)nc1N
InChIInChI=1S/C13H12N4O3/c1-7-11(8(2)18)12(14)16-13(15-7)9-3-5-10(6-4-9)17(19)20/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyUGHHEUOJHKIVBN-UHFFFAOYSA-N
XLogP2.15
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
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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Related Compounds

N-(6-methylpyridin-2-yl)-2-nitrobenzamide
CID 771902
4-methyl-2-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one
CID 5345351
4-Methyl-2-phenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 5337892
2,4-dimethyl-7-phenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 5401039
BW 49-371
CID 134619
N-(5-acetyl-6-methyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide
CID 873515
7-Methyl-2-(3-nitro-phenyl)-[1,8]naphthyridin-4-ol
CID 11391873
7-Methyl-2-(4-nitro-phenyl)-[1,8]naphthyridin-4-ol
CID 13155597
Ethanone, 1-(4-amino-6-methyl-2-phenyl-5-pyrimidinyl)-
CID 780881
N-(5-acetyl-6-methyl-2-phenylpyrimidin-4-yl)acetamide
CID 873523
4-Methyl-2,7-diphenyl-8H-pyrido[2,3-d]pyrimidin-5-one
CID 5339079
6-Methyl-5-(4-nitrophenyl)pyrimidine-2,4-diamine
CID 271585

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone (CID 873527) is 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(-c2ccc([N+](=O)[O-])cc2)nc1N.
What is the InChIKey of 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone?
The InChIKey is UGHHEUOJHKIVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-7-11(8(2)18)12(14)16-13(15-7)9-3-5-10(6-4-9)17(19)20/h3-6H,1-2H3,(H2,14,15,16).
What are the key properties of 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone?
1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone has a molecular weight of 272.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 873527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).