2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone

C13H18Cl2N4O — CID 814898

IUPAC2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(C)c(C)c(N2CCN(C(=O)C(Cl)Cl)CC2)n1
InChIInChI=1S/C13H18Cl2N4O/c1-8-9(2)16-10(3)17-12(8)18-4-6-19(7-5-18)13(20)11(14)15/h11H,4-7H2,1-3H3
InChIKeySENWHQBETPVWFR-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.85
Rot. Bonds2

About 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone

2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 814898) has the molecular formula C13H18Cl2N4O and a molecular weight of 317.22 g/mol. Its IUPAC name is 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID814898
Molecular FormulaC13H18Cl2N4O
Molecular Weight317.22 g/mol
Exact Mass316.09
IUPAC Name2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(C)c(C)c(N2CCN(C(=O)C(Cl)Cl)CC2)n1
InChIInChI=1S/C13H18Cl2N4O/c1-8-9(2)16-10(3)17-12(8)18-4-6-19(7-5-18)13(20)11(14)15/h11H,4-7H2,1-3H3
InChIKeySENWHQBETPVWFR-UHFFFAOYSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-diphenyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 4677117
cyclopentyl-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 814901
3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 814778
(4-tert-butylphenyl)-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4079517
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 4193516
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 3592380
1-[4-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 80766566
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
ethyl 4-(6-amino-2,5-dimethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 104526987
4-(5-cyano-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 138491806

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 814898) is 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1nc(C)c(C)c(N2CCN(C(=O)C(Cl)Cl)CC2)n1.
What is the InChIKey of 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is SENWHQBETPVWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O/c1-8-9(2)16-10(3)17-12(8)18-4-6-19(7-5-18)13(20)11(14)15/h11H,4-7H2,1-3H3.
What are the key properties of 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 317.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 814898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).