1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C16H18BrN5O — CID 112858514

IUPAC1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Nc3cccc(Br)c3)ncn2)CC1
InChIInChI=1S/C16H18BrN5O/c1-12(23)21-5-7-22(8-6-21)16-10-15(18-11-19-16)20-14-4-2-3-13(17)9-14/h2-4,9-11H,5-8H2,1H3,(H,18,19,20)
InChIKeyQKCJTRCEKKMMJG-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.65
Rot. Bonds3

About 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112858514) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112858514
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC Name1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Nc3cccc(Br)c3)ncn2)CC1
InChIInChI=1S/C16H18BrN5O/c1-12(23)21-5-7-22(8-6-21)16-10-15(18-11-19-16)20-14-4-2-3-13(17)9-14/h2-4,9-11H,5-8H2,1H3,(H,18,19,20)
InChIKeyQKCJTRCEKKMMJG-UHFFFAOYSA-N
XLogP2.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
N-(3-bromophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
CID 112862737
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858484
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
1-[4-[6-(2,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858448
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
1-[3-[[6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112858514) is 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Nc3cccc(Br)c3)ncn2)CC1.
What is the InChIKey of 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is QKCJTRCEKKMMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O/c1-12(23)21-5-7-22(8-6-21)16-10-15(18-11-19-16)20-14-4-2-3-13(17)9-14/h2-4,9-11H,5-8H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 376.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112858514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).