1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole

C24H25ClN6 — CID 36641259

IUPAC1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole
SMILESC[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H25ClN6/c1-18(29-12-14-30(15-13-29)24-26-10-5-11-27-24)23-28-21-16-20(25)8-9-22(21)31(23)17-19-6-3-2-4-7-19/h2-11,16,18H,12-15,17H2,1H3/t18-/m0/s1
InChIKeyTYPWCDFJZYAHRQ-SFHVURJKSA-N
MW432.96 g/mol
LogP4.41
Rot. Bonds5

About 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole

1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole (PubChem CID 36641259) has the molecular formula C24H25ClN6 and a molecular weight of 432.96 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole
PubChem CID36641259
Molecular FormulaC24H25ClN6
Molecular Weight432.96 g/mol
Exact Mass432.18
IUPAC Name1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole
SMILESC[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H25ClN6/c1-18(29-12-14-30(15-13-29)24-26-10-5-11-27-24)23-28-21-16-20(25)8-9-22(21)31(23)17-19-6-3-2-4-7-19/h2-11,16,18H,12-15,17H2,1H3/t18-/m0/s1
InChIKeyTYPWCDFJZYAHRQ-SFHVURJKSA-N
XLogP4.41
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119903896
2-[4-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 46480250
4-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885131
6-chloro-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline
CID 171691657
5-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295532
1-benzyl-2-propan-2-ylbenzimidazol-5-amine
CID 43830828
2-[1-(azepan-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]benzimidazole
CID 18885276
6-chloro-1-ethyl-2-(1-piperazin-1-ylethyl)benzimidazole
CID 115472704
4-[4-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]phenol
CID 30238912
N-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-[1-(difluoromethyl)imidazol-2-yl]-N-methylmethanamine
CID 78896420
1-[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 42893462
3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 35500065

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole?
The IUPAC name of 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole (CID 36641259) is 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole.
What is the SMILES notation for 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole?
The canonical SMILES for 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole is C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole?
The InChIKey is TYPWCDFJZYAHRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25ClN6/c1-18(29-12-14-30(15-13-29)24-26-10-5-11-27-24)23-28-21-16-20(25)8-9-22(21)31(23)17-19-6-3-2-4-7-19/h2-11,16,18H,12-15,17H2,1H3/t18-/m0/s1.
What are the key properties of 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole?
1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole has a molecular weight of 432.96 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzimidazole is sourced from PubChem (CID 36641259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).