3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

C24H23FN6O2 — CID 91482060

IUPAC3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESCc1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3c(=O)[nH]c4ccccc43)CC2)cn1
InChIInChI=1S/C24H23FN6O2/c1-16-26-13-17(14-27-16)19-12-18(25)6-7-21(19)29-8-10-30(11-9-29)23(32)15-31-22-5-3-2-4-20(22)28-24(31)33/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)
InChIKeyJSCKAHJTMUCDPZ-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.58
Rot. Bonds4

About 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (PubChem CID 91482060) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
PubChem CID91482060
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESCc1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3c(=O)[nH]c4ccccc43)CC2)cn1
InChIInChI=1S/C24H23FN6O2/c1-16-26-13-17(14-27-16)19-12-18(25)6-7-21(19)29-8-10-30(11-9-29)23(32)15-31-22-5-3-2-4-20(22)28-24(31)33/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)
InChIKeyJSCKAHJTMUCDPZ-UHFFFAOYSA-N
XLogP2.58
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
6-fluoro-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195390
5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122118829
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone
CID 91005138
3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-1H-benzimidazol-2-one
CID 127494531
1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 68761984
4-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251084
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 59564336
3-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119413160
3-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46557771
3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 112841504
3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 136521556

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (CID 91482060) is 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is Cc1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3c(=O)[nH]c4ccccc43)CC2)cn1.
What is the InChIKey of 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The InChIKey is JSCKAHJTMUCDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-16-26-13-17(14-27-16)19-12-18(25)6-7-21(19)29-8-10-30(11-9-29)23(32)15-31-22-5-3-2-4-20(22)28-24(31)33/h2-7,12-14H,8-11,15H2,1H3,(H,28,33).
What are the key properties of 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one has a molecular weight of 446.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 91482060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).