6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole

C13H11ClN4 — CID 116899357

IUPAC6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole
SMILESClCCc1nccc(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C13H11ClN4/c14-5-3-13-15-6-4-10(18-13)9-1-2-11-12(7-9)17-8-16-11/h1-2,4,6-8H,3,5H2,(H,16,17)
InChIKeyLGXRKOUSSMIBDQ-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.80
Rot. Bonds3

About 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole

6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole (PubChem CID 116899357) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole
PubChem CID116899357
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole
SMILESClCCc1nccc(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C13H11ClN4/c14-5-3-13-15-6-4-10(18-13)9-1-2-11-12(7-9)17-8-16-11/h1-2,4,6-8H,3,5H2,(H,16,17)
InChIKeyLGXRKOUSSMIBDQ-UHFFFAOYSA-N
XLogP2.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]-N-methylethanamine
CID 116897787
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
2-(2-chloroethyl)-4-phenylpyrimidine
CID 116899322
2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
CID 116899332
2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
CID 116899324
3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine
CID 116898218
2-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-ol
CID 116903079
2-[4-(3H-benzimidazol-5-yl)-6-methylpyrimidin-2-yl]ethanamine
CID 116892604
4-(3H-benzimidazol-5-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 170970828
6-(2-chloro-6-methylpyrimidin-4-yl)-1H-benzimidazole
CID 116897384
4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970601
N-methyl-2-[4-(2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl]ethanamine
CID 116897788

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole?
The IUPAC name of 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole (CID 116899357) is 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole is ClCCc1nccc(-c2ccc3nc[nH]c3c2)n1.
What is the InChIKey of 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole?
The InChIKey is LGXRKOUSSMIBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c14-5-3-13-15-6-4-10(18-13)9-1-2-11-12(7-9)17-8-16-11/h1-2,4,6-8H,3,5H2,(H,16,17).
What are the key properties of 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole?
6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole has a molecular weight of 258.71 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 116899357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).