1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone

C13H14N4O — CID 143902091

IUPAC1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Nc2ccc(C)cc2)nc1N
InChIInChI=1S/C13H14N4O/c1-8-3-5-10(6-4-8)16-13-15-7-11(9(2)18)12(14)17-13/h3-7H,1-2H3,(H3,14,15,16,17)
InChIKeyUPVSZQBWYMMAEQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.31
Rot. Bonds3

About 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone

1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone (PubChem CID 143902091) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
PubChem CID143902091
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Nc2ccc(C)cc2)nc1N
InChIInChI=1S/C13H14N4O/c1-8-3-5-10(6-4-8)16-13-15-7-11(9(2)18)12(14)17-13/h3-7H,1-2H3,(H3,14,15,16,17)
InChIKeyUPVSZQBWYMMAEQ-UHFFFAOYSA-N
XLogP2.31
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[4-[[2-(methylamino)-2-oxoethyl]amino]anilino]pyrimidine-5-carboxamide
CID 66792158
2-(4-acetamidoanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265724
N-[4-[[4-(4-acetamidoanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 159166665
1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone
CID 90731847
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
4-amino-N-(4-methylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 83577651
4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
CID 83181873
ethyl N-[2-(4-methylanilino)pyrimidin-5-yl]carbamate
CID 110178694
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
N-(3,5-dimethylphenyl)-2-(4-methylanilino)pyrimidine-5-carboxamide
CID 109265774
2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 12655286

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone (CID 143902091) is 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Nc2ccc(C)cc2)nc1N.
What is the InChIKey of 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone?
The InChIKey is UPVSZQBWYMMAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-8-3-5-10(6-4-8)16-13-15-7-11(9(2)18)12(14)17-13/h3-7H,1-2H3,(H3,14,15,16,17).
What are the key properties of 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone?
1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone has a molecular weight of 242.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 143902091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).