1-[4-(pyrimidin-4-ylamino)phenyl]ethanone

C12H11N3O — CID 115028223

IUPAC1-[4-(pyrimidin-4-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C12H11N3O/c1-9(16)10-2-4-11(5-3-10)15-12-6-7-13-8-14-12/h2-8H,1H3,(H,13,14,15)
InChIKeyKKAFHTJCCYDGAP-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.42
Rot. Bonds3

About 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone

1-[4-(pyrimidin-4-ylamino)phenyl]ethanone (PubChem CID 115028223) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(pyrimidin-4-ylamino)phenyl]ethanone
PubChem CID115028223
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-[4-(pyrimidin-4-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C12H11N3O/c1-9(16)10-2-4-11(5-3-10)15-12-6-7-13-8-14-12/h2-8H,1H3,(H,13,14,15)
InChIKeyKKAFHTJCCYDGAP-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

N-methyl-4-(pyrimidin-4-ylamino)benzamide
CID 59225958
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
4-(pyrimidin-4-ylamino)phenol
CID 115017243
N-[4-[[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117086885
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
N-[4-[[6-methyl-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117087947
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
CID 94672761

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone?
The IUPAC name of 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone (CID 115028223) is 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone is CC(=O)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone?
The InChIKey is KKAFHTJCCYDGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9(16)10-2-4-11(5-3-10)15-12-6-7-13-8-14-12/h2-8H,1H3,(H,13,14,15).
What are the key properties of 1-[4-(pyrimidin-4-ylamino)phenyl]ethanone?
1-[4-(pyrimidin-4-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-[4-(pyrimidin-4-ylamino)phenyl]ethanone is sourced from PubChem (CID 115028223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).