2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole

C16H17ClN4 — CID 62847056

IUPAC2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2Cc1cnc(C)cn1
InChIInChI=1S/C16H17ClN4/c1-11-3-4-15-14(7-11)20-16(5-6-17)21(15)10-13-9-18-12(2)8-19-13/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyNKHGHDBNTDPDAX-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.27
Rot. Bonds4

About 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole

2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole (PubChem CID 62847056) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
PubChem CID62847056
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2Cc1cnc(C)cn1
InChIInChI=1S/C16H17ClN4/c1-11-3-4-15-14(7-11)20-16(5-6-17)21(15)10-13-9-18-12(2)8-19-13/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyNKHGHDBNTDPDAX-UHFFFAOYSA-N
XLogP3.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(2-chloroethyl)-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
CID 65346016
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-5-methylbenzimidazole
CID 43666319
2-(2-chloroethyl)-5-methyl-1-[(2-methylcyclopropyl)methyl]benzimidazole
CID 113463978
5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
CID 62990728
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 55122237
2-(chloromethyl)-5-methyl-1-[(2-methylphenyl)methyl]benzimidazole
CID 60902601
2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
CID 103008671
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
CID 114248558
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole (CID 62847056) is 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole is Cc1ccc2c(c1)nc(CCCl)n2Cc1cnc(C)cn1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole?
The InChIKey is NKHGHDBNTDPDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-11-3-4-15-14(7-11)20-16(5-6-17)21(15)10-13-9-18-12(2)8-19-13/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole?
2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole has a molecular weight of 300.79 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 62847056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).