1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one

C27H35FN6O — CID 123536670

IUPAC1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one
SMILESCCCc1[nH]c(-c2ccc(F)c(C)c2)nc1CCCC(=O)N1CCN(c2ncc(CC)cn2)CC1
InChIInChI=1S/C27H35FN6O/c1-4-7-23-24(32-26(31-23)21-10-11-22(28)19(3)16-21)8-6-9-25(35)33-12-14-34(15-13-33)27-29-17-20(5-2)18-30-27/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,31,32)
InChIKeyNZLWPKBMGIZWFY-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.50
Rot. Bonds9

About 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one

1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one (PubChem CID 123536670) has the molecular formula C27H35FN6O and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one
PubChem CID123536670
Molecular FormulaC27H35FN6O
Molecular Weight478.62 g/mol
Exact Mass478.29
IUPAC Name1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one
SMILESCCCc1[nH]c(-c2ccc(F)c(C)c2)nc1CCCC(=O)N1CCN(c2ncc(CC)cn2)CC1
InChIInChI=1S/C27H35FN6O/c1-4-7-23-24(32-26(31-23)21-10-11-22(28)19(3)16-21)8-6-9-25(35)33-12-14-34(15-13-33)27-29-17-20(5-2)18-30-27/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,31,32)
InChIKeyNZLWPKBMGIZWFY-UHFFFAOYSA-N
XLogP4.50
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 123184996
2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71580513
2-(4-fluoro-3-methylphenyl)-4-propyl-1H-pyrimidin-6-one
CID 135985118
2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethanone
CID 71598708
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-methyl-1H-quinolin-2-one
CID 110390110
2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71598710
4-[2,4-bis(4-fluorophenyl)-1H-imidazol-5-yl]-1-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 123607365
5-propyl-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 2811492
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one?
The IUPAC name of 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one (CID 123536670) is 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one?
The canonical SMILES for 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one is CCCc1[nH]c(-c2ccc(F)c(C)c2)nc1CCCC(=O)N1CCN(c2ncc(CC)cn2)CC1.
What is the InChIKey of 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one?
The InChIKey is NZLWPKBMGIZWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O/c1-4-7-23-24(32-26(31-23)21-10-11-22(28)19(3)16-21)8-6-9-25(35)33-12-14-34(15-13-33)27-29-17-20(5-2)18-30-27/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,31,32).
What are the key properties of 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one?
1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one has a molecular weight of 478.62 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-4-[2-(4-fluoro-3-methylphenyl)-5-propyl-1H-imidazol-4-yl]butan-1-one is sourced from PubChem (CID 123536670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).