2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C20H25ClN4O — CID 3308843

IUPAC2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)CCl)CC2)c1C(C)C
InChIInChI=1S/C20H25ClN4O/c1-14(2)18-15(3)22-19(16-7-5-4-6-8-16)23-20(18)25-11-9-24(10-12-25)17(26)13-21/h4-8,14H,9-13H2,1-3H3
InChIKeyXLAWXZKPMMFLJK-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.46
Rot. Bonds4

About 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 3308843) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID3308843
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)CCl)CC2)c1C(C)C
InChIInChI=1S/C20H25ClN4O/c1-14(2)18-15(3)22-19(16-7-5-4-6-8-16)23-20(18)25-11-9-24(10-12-25)17(26)13-21/h4-8,14H,9-13H2,1-3H3
InChIKeyXLAWXZKPMMFLJK-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.46
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

3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42778639
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 4559805
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylmethoxyethanone
CID 4104537
cyclopropyl-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 3630991
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
CID 3518480
[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4095637
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
N-(2,6-dimethylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 3556625
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3247736
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
(3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 1030311
N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 5169182

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 3308843) is 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)CCl)CC2)c1C(C)C.
What is the InChIKey of 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is XLAWXZKPMMFLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-14(2)18-15(3)22-19(16-7-5-4-6-8-16)23-20(18)25-11-9-24(10-12-25)17(26)13-21/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 372.90 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3308843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).