4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole

C17H19ClN6 — CID 25105310

IUPAC4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole
SMILESClc1cc(CCN2CCN(c3ncccn3)CC2)cc2[nH]cnc12
InChIInChI=1S/C17H19ClN6/c18-14-10-13(11-15-16(14)22-12-21-15)2-5-23-6-8-24(9-7-23)17-19-3-1-4-20-17/h1,3-4,10-12H,2,5-9H2,(H,21,22)
InChIKeyCULFPNBQRAJNAL-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.37
Rot. Bonds4

About 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole

4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole (PubChem CID 25105310) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole
PubChem CID25105310
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole
SMILESClc1cc(CCN2CCN(c3ncccn3)CC2)cc2[nH]cnc12
InChIInChI=1S/C17H19ClN6/c18-14-10-13(11-15-16(14)22-12-21-15)2-5-23-6-8-24(9-7-23)17-19-3-1-4-20-17/h1,3-4,10-12H,2,5-9H2,(H,21,22)
InChIKeyCULFPNBQRAJNAL-UHFFFAOYSA-N
XLogP2.37
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole?
The IUPAC name of 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole (CID 25105310) is 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole.
What is the SMILES notation for 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole?
The canonical SMILES for 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole is Clc1cc(CCN2CCN(c3ncccn3)CC2)cc2[nH]cnc12.
What is the InChIKey of 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole?
The InChIKey is CULFPNBQRAJNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c18-14-10-13(11-15-16(14)22-12-21-15)2-5-23-6-8-24(9-7-23)17-19-3-1-4-20-17/h1,3-4,10-12H,2,5-9H2,(H,21,22).
What are the key properties of 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole?
4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole has a molecular weight of 342.83 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazole is sourced from PubChem (CID 25105310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).