2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole

C14H12ClIN4 — CID 66294640

IUPAC2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole
SMILESCCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1I
InChIInChI=1S/C14H12ClIN4/c1-2-8-13(16)14(15)20-12(17-8)7-11-18-9-5-3-4-6-10(9)19-11/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyOCEBUBMVDVSBSE-UHFFFAOYSA-N
MW398.64 g/mol
LogP3.76
Rot. Bonds3

About 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole

2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole (PubChem CID 66294640) has the molecular formula C14H12ClIN4 and a molecular weight of 398.64 g/mol. Its IUPAC name is 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole
PubChem CID66294640
Molecular FormulaC14H12ClIN4
Molecular Weight398.64 g/mol
Exact Mass397.98
IUPAC Name2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole
SMILESCCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1I
InChIInChI=1S/C14H12ClIN4/c1-2-8-13(16)14(15)20-12(17-8)7-11-18-9-5-3-4-6-10(9)19-11/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyOCEBUBMVDVSBSE-UHFFFAOYSA-N
XLogP3.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
CID 66293043
2-[(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637400
2-[(4,6-dichloropyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637718
2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637567
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
4-chloro-6-ethyl-5-iodo-2-[(2-methoxyphenyl)methyl]pyrimidine
CID 66293614
3-(1H-benzimidazol-2-ylmethyl)-5-ethyl-1,2,4-oxadiazole
CID 16615146
[2-(1H-benzimidazol-2-ylmethyl)-5-ethyl-6-methylpyrimidin-4-yl]hydrazine
CID 63639635
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-[[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
CID 63637402
2-(1H-benzimidazol-2-ylmethyl)-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 63638962
2-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole
CID 165348409

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole (CID 66294640) is 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole is CCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1I.
What is the InChIKey of 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole?
The InChIKey is OCEBUBMVDVSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN4/c1-2-8-13(16)14(15)20-12(17-8)7-11-18-9-5-3-4-6-10(9)19-11/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole?
2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole has a molecular weight of 398.64 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole is sourced from PubChem (CID 66294640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).