1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone

C24H26N4O — CID 112881688

IUPAC1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(N3CCCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H26N4O/c1-18(29)20-12-9-13-21(16-20)25-22-17-23(28-14-7-2-3-8-15-28)27-24(26-22)19-10-5-4-6-11-19/h4-6,9-13,16-17H,2-3,7-8,14-15H2,1H3,(H,25,26,27)
InChIKeyGERIECWOMIOFQY-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.47
Rot. Bonds5

About 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112881688) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112881688
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(N3CCCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H26N4O/c1-18(29)20-12-9-13-21(16-20)25-22-17-23(28-14-7-2-3-8-15-28)27-24(26-22)19-10-5-4-6-11-19/h4-6,9-13,16-17H,2-3,7-8,14-15H2,1H3,(H,25,26,27)
InChIKeyGERIECWOMIOFQY-UHFFFAOYSA-N
XLogP5.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]ethanone
CID 112880138
N-(3-acetylphenyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 112852692
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
1-[3-[[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112880078
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
2-phenyl-6-piperidin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 112879295
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112880026
5-methyl-N-(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)-1,2-oxazol-3-amine
CID 112880152
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881110

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112881688) is 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(N3CCCCCC3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is GERIECWOMIOFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-18(29)20-12-9-13-21(16-20)25-22-17-23(28-14-7-2-3-8-15-28)27-24(26-22)19-10-5-4-6-11-19/h4-6,9-13,16-17H,2-3,7-8,14-15H2,1H3,(H,25,26,27).
What are the key properties of 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 386.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112881688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).