1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C13H19ClN4O — CID 80947995

IUPAC1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)nc(C(C)C)n2)CC1
InChIInChI=1S/C13H19ClN4O/c1-9(2)13-15-11(14)8-12(16-13)18-6-4-17(5-7-18)10(3)19/h8-9H,4-7H2,1-3H3
InChIKeyROPADNBRRIJIEB-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.92
Rot. Bonds2

About 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 80947995) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID80947995
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC Name1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)nc(C(C)C)n2)CC1
InChIInChI=1S/C13H19ClN4O/c1-9(2)13-15-11(14)8-12(16-13)18-6-4-17(5-7-18)10(3)19/h8-9H,4-7H2,1-3H3
InChIKeyROPADNBRRIJIEB-UHFFFAOYSA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 113402560
N-[(2S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 31669174
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 113345967
4-chloro-2-propan-2-yl-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidine
CID 80951651
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 17404159
1-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 103197446
4-(4-acetylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008940
1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 55002987
3-hydroxy-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 154839417
[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 133409488
4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
CID 118063077

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 80947995) is 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Cl)nc(C(C)C)n2)CC1.
What is the InChIKey of 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is ROPADNBRRIJIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-9(2)13-15-11(14)8-12(16-13)18-6-4-17(5-7-18)10(3)19/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 282.78 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 80947995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).