1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone

C18H15N3O — CID 117089370

IUPAC1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nccc(Nc3ccccc3)n2)c1
InChIInChI=1S/C18H15N3O/c1-13(22)14-6-5-7-15(12-14)18-19-11-10-17(21-18)20-16-8-3-2-4-9-16/h2-12H,1H3,(H,19,20,21)
InChIKeyDFXVPDVWIBXCPJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.09
Rot. Bonds4

About 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone

1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone (PubChem CID 117089370) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
PubChem CID117089370
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nccc(Nc3ccccc3)n2)c1
InChIInChI=1S/C18H15N3O/c1-13(22)14-6-5-7-15(12-14)18-19-11-10-17(21-18)20-16-8-3-2-4-9-16/h2-12H,1H3,(H,19,20,21)
InChIKeyDFXVPDVWIBXCPJ-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

1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
N-(3,4-dimethoxyphenyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331382
N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360
1-[3-(4-anilino-6-methoxy-1,3,5-triazin-2-yl)phenyl]ethanone
CID 117089057
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
1-[3-[4-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-2-yl]phenyl]ethanone
CID 117086561
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
1-[3-[[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112880078
1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
CID 117086963
ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
CID 90353046
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 46331407

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone (CID 117089370) is 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone is CC(=O)c1cccc(-c2nccc(Nc3ccccc3)n2)c1.
What is the InChIKey of 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone?
The InChIKey is DFXVPDVWIBXCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-13(22)14-6-5-7-15(12-14)18-19-11-10-17(21-18)20-16-8-3-2-4-9-16/h2-12H,1H3,(H,19,20,21).
What are the key properties of 1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone?
1-[3-(4-anilinopyrimidin-2-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-(4-anilinopyrimidin-2-yl)phenyl]ethanone is sourced from PubChem (CID 117089370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).