5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one

C23H23FN6O2 — CID 11154771

IUPAC5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3ccc4[nH]c(=O)[nH]c4c3)ncn2)CC1
InChIInChI=1S/C23H23FN6O2/c1-15(16-2-4-17(24)5-3-16)29-8-10-30(11-9-29)21-13-22(26-14-25-21)32-18-6-7-19-20(12-18)28-23(31)27-19/h2-7,12-15H,8-11H2,1H3,(H2,27,28,31)/t15-/m0/s1
InChIKeyONYGTRSXZBDGSI-HNNXBMFYSA-N
MW434.48 g/mol
LogP3.46
Rot. Bonds5

About 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one

5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one (PubChem CID 11154771) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one
PubChem CID11154771
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3ccc4[nH]c(=O)[nH]c4c3)ncn2)CC1
InChIInChI=1S/C23H23FN6O2/c1-15(16-2-4-17(24)5-3-16)29-8-10-30(11-9-29)21-13-22(26-14-25-21)32-18-6-7-19-20(12-18)28-23(31)27-19/h2-7,12-15H,8-11H2,1H3,(H2,27,28,31)/t15-/m0/s1
InChIKeyONYGTRSXZBDGSI-HNNXBMFYSA-N
XLogP3.46
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one (CID 11154771) is 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one is C[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3ccc4[nH]c(=O)[nH]c4c3)ncn2)CC1.
What is the InChIKey of 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ONYGTRSXZBDGSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-15(16-2-4-17(24)5-3-16)29-8-10-30(11-9-29)21-13-22(26-14-25-21)32-18-6-7-19-20(12-18)28-23(31)27-19/h2-7,12-15H,8-11H2,1H3,(H2,27,28,31)/t15-/m0/s1.
What are the key properties of 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one?
5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one has a molecular weight of 434.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 11154771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).