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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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).