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

C21H26ClFN4O — CID 83286236

IUPAC1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc(C(C)C)c2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H26ClFN4O/c1-13(2)20-17(12-16-18(22)6-5-7-19(16)23)21(25-14(3)24-20)27-10-8-26(9-11-27)15(4)28/h5-7,13H,8-12H2,1-4H3
InChIKeyASOVZAANLZBTFG-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.96
Rot. Bonds4

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

1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 83286236) has the molecular formula C21H26ClFN4O and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID83286236
Molecular FormulaC21H26ClFN4O
Molecular Weight404.92 g/mol
Exact Mass404.18
IUPAC Name1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc(C(C)C)c2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H26ClFN4O/c1-13(2)20-17(12-16-18(22)6-5-7-19(16)23)21(25-14(3)24-20)27-10-8-26(9-11-27)15(4)28/h5-7,13H,8-12H2,1-4H3
InChIKeyASOVZAANLZBTFG-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Chloro-2-(4-methyl-piperazin-1-yl)-6-p-tolyl-pyrimidine
CID 10685817
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
CID 24791407
1-[4-[(4-Chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 56658922
N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-methyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56703514
4-(2-chlorophenyl)-N-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide
CID 57522830
2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162668911
2-chloro-1-[2,4-diamino-6-[2-(4-chlorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162676206
1-[(2-Chloro-4-fluorophenyl)methyl]-4-(3,6-dimethyl-2-pyridinyl)piperazine-2,3-dione
CID 49839032
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(4-chlorophenyl)piperidine-1-carboxamide
CID 73671363
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(2-chloro-4-isopropyl-6-methylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one, Single Isomer
CID 146845008
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluorophenyl)-1-(4-isopropyl-6-methylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 146981543
1-((2R,5S)-4-((Z)-6-Chloro-7-(2-fluorophenyl)-2-(methylimino)-1-neopentyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one 2,2,2-trifluoroacetate
CID 147917378

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 83286236) is 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)nc(C(C)C)c2Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is ASOVZAANLZBTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O/c1-13(2)20-17(12-16-18(22)6-5-7-19(16)23)21(25-14(3)24-20)27-10-8-26(9-11-27)15(4)28/h5-7,13H,8-12H2,1-4H3.
What are the key properties of 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 404.92 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 83286236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).