1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

C21H27FN4O — CID 4581924

IUPAC1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C21H27FN4O/c1-14(2)21(27)26-10-8-25(9-11-26)20-19(15(3)23-16(4)24-20)13-17-6-5-7-18(22)12-17/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyJKBGSZJSNBUTTB-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 4581924) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID4581924
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C21H27FN4O/c1-14(2)21(27)26-10-8-25(9-11-26)20-19(15(3)23-16(4)24-20)13-17-6-5-7-18(22)12-17/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyJKBGSZJSNBUTTB-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
CID 502259
[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(4,6-dimethyl-pyrimidin-2-yl)-piperidin-4-yl]-methanone
CID 646291
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 3224241
4-[(3S)-4-[(S)-4-(Trifluoromethyl)-alpha-methylbenzyl]-3-methyl-piperazino]-4-methylpiperidino 2,4,6-trimethyl-5-pyrimidinyl ketone
CID 462571
1-(6-Methyl-2-phenyl-pyrimidin-4-yl)-piperidine-4-carboxylic acid amide
CID 1448091
2-(4-Methylpiperazin-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 4412075
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylpyrimidin-2(1H)-one
CID 10369220
4-(3-(4-Methylpiperazin-1-yl)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 11531213
1-(3-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propyl)-3,4-dihydroquinolin-2(1H)-one
CID 11720433
4-(3-Methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129524
4-(4-Methylphenyl)-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine
CID 25130915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 4581924) is 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)C)CC2)n1.
What is the InChIKey of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is JKBGSZJSNBUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-14(2)21(27)26-10-8-25(9-11-26)20-19(15(3)23-16(4)24-20)13-17-6-5-7-18(22)12-17/h5-7,12,14H,8-11,13H2,1-4H3.
What are the key properties of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 370.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 4581924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).