1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C22H25FN6O — CID 70703069

IUPAC1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C22H25FN6O/c1-15-16(2)29(14-24-15)21-13-20(25-17(3)26-21)27-8-10-28(11-9-27)22(30)12-18-4-6-19(23)7-5-18/h4-7,13-14H,8-12H2,1-3H3
InChIKeyUSQVYVZRYFEINL-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.62
Rot. Bonds4

About 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 70703069) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID70703069
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C22H25FN6O/c1-15-16(2)29(14-24-15)21-13-20(25-17(3)26-21)27-8-10-28(11-9-27)22(30)12-18-4-6-19(23)7-5-18/h4-7,13-14H,8-12H2,1-3H3
InChIKeyUSQVYVZRYFEINL-UHFFFAOYSA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122345120
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122345139
2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50945375
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 70703318
N-[2-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 70704053
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 122345075
(E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122345200
(4-chlorophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923129
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
cyclohexyl-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56920979
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 70703069) is 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc(-n2cnc(C)c2C)n1.
What is the InChIKey of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is USQVYVZRYFEINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-15-16(2)29(14-24-15)21-13-20(25-17(3)26-21)27-8-10-28(11-9-27)22(30)12-18-4-6-19(23)7-5-18/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 408.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 70703069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).