1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone

C18H15N3O — CID 117088334

IUPAC1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccccc3)ncn2)c1
InChIInChI=1S/C18H15N3O/c1-13(22)14-6-5-7-15(10-14)17-11-18(20-12-19-17)21-16-8-3-2-4-9-16/h2-12H,1H3,(H,19,20,21)
InChIKeyRQFNFZTYVZMWMW-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.09
Rot. Bonds4

About 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone

1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone (PubChem CID 117088334) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
PubChem CID117088334
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccccc3)ncn2)c1
InChIInChI=1S/C18H15N3O/c1-13(22)14-6-5-7-15(10-14)17-11-18(20-12-19-17)21-16-8-3-2-4-9-16/h2-12H,1H3,(H,19,20,21)
InChIKeyRQFNFZTYVZMWMW-UHFFFAOYSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
CID 117089370
4-(6-anilinopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 3235401
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
CID 59982989
3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide
CID 46703969
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
1-[3-[[6-(N-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865016
N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone (CID 117088334) is 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone is CC(=O)c1cccc(-c2cc(Nc3ccccc3)ncn2)c1.
What is the InChIKey of 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone?
The InChIKey is RQFNFZTYVZMWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-13(22)14-6-5-7-15(10-14)17-11-18(20-12-19-17)21-16-8-3-2-4-9-16/h2-12H,1H3,(H,19,20,21).
What are the key properties of 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone?
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone has a molecular weight of 289.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone is sourced from PubChem (CID 117088334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).