2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole

C15H14ClFN4 — CID 62377393

IUPAC2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole
SMILESCc1nccc(Cn2c(CCCl)nc3ccc(F)cc32)n1
InChIInChI=1S/C15H14ClFN4/c1-10-18-7-5-12(19-10)9-21-14-8-11(17)2-3-13(14)20-15(21)4-6-16/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyALKBUGNVBOFHCY-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.10
Rot. Bonds4

About 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole

2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole (PubChem CID 62377393) has the molecular formula C15H14ClFN4 and a molecular weight of 304.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole
PubChem CID62377393
Molecular FormulaC15H14ClFN4
Molecular Weight304.76 g/mol
Exact Mass304.09
IUPAC Name2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole
SMILESCc1nccc(Cn2c(CCCl)nc3ccc(F)cc32)n1
InChIInChI=1S/C15H14ClFN4/c1-10-18-7-5-12(19-10)9-21-14-8-11(17)2-3-13(14)20-15(21)4-6-16/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyALKBUGNVBOFHCY-UHFFFAOYSA-N
XLogP3.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.10
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

2-(2-chloroethyl)-6-fluoro-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106896969
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 62376867
5-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420320
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine
CID 79277501
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
6-bromo-2-(2-chloroethyl)-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
CID 65346016
5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 114186588
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
CID 113457934
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 62376014
2-(chloromethyl)-6-fluoro-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 62523736

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole (CID 62377393) is 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole is Cc1nccc(Cn2c(CCCl)nc3ccc(F)cc32)n1.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole?
The InChIKey is ALKBUGNVBOFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4/c1-10-18-7-5-12(19-10)9-21-14-8-11(17)2-3-13(14)20-15(21)4-6-16/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole?
2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole has a molecular weight of 304.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole is sourced from PubChem (CID 62377393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).