1-[3-(pyrimidin-2-ylamino)phenyl]ethanone

C12H11N3O — CID 115028227

IUPAC1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C12H11N3O/c1-9(16)10-4-2-5-11(8-10)15-12-13-6-3-7-14-12/h2-8H,1H3,(H,13,14,15)
InChIKeyVLIHUOVBVXYUEP-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.42
Rot. Bonds3

About 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone

1-[3-(pyrimidin-2-ylamino)phenyl]ethanone (PubChem CID 115028227) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
PubChem CID115028227
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C12H11N3O/c1-9(16)10-4-2-5-11(8-10)15-12-13-6-3-7-14-12/h2-8H,1H3,(H,13,14,15)
InChIKeyVLIHUOVBVXYUEP-UHFFFAOYSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
N-pyridin-4-yl-3-(pyrimidin-2-ylamino)benzamide
CID 39954034
N-methoxy-3-(pyrimidin-2-ylamino)benzamide
CID 38013437
N-(3,4-dimethylphenyl)-3-(pyrimidin-2-ylamino)benzamide
CID 35374224
N-[(3-acetamidophenyl)methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 39575052
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
N-(3-acetylphenyl)-2-(3-chloroanilino)pyrimidine-5-carboxamide
CID 109268784
2-(3-acetylanilino)-N-cyclopropylpyrimidine-5-carboxamide
CID 109247399
N-(3-acetylphenyl)-2-anilinopyrimidine-4-carboxamide
CID 109313448
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
1-[3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 58974639
1-[3-[[3-(aminomethyl)-2-pyridinyl]amino]phenyl]ethanone
CID 82084693

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone?
The IUPAC name of 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone (CID 115028227) is 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone is CC(=O)c1cccc(Nc2ncccn2)c1.
What is the InChIKey of 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone?
The InChIKey is VLIHUOVBVXYUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9(16)10-4-2-5-11(8-10)15-12-13-6-3-7-14-12/h2-8H,1H3,(H,13,14,15).
What are the key properties of 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone?
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone has a molecular weight of 213.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrimidin-2-ylamino)phenyl]ethanone is sourced from PubChem (CID 115028227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).