2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole

C13H10ClFN4OS — CID 79080951

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(Sc3nc(Cl)ncc3F)[nH]c2c1
InChIInChI=1S/C13H10ClFN4OS/c1-2-20-7-3-4-9-10(5-7)18-13(17-9)21-11-8(15)6-16-12(14)19-11/h3-6H,2H2,1H3,(H,17,18)
InChIKeySLIZCFVFNYCPGB-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.70
Rot. Bonds4

About 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole

2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole (PubChem CID 79080951) has the molecular formula C13H10ClFN4OS and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole
PubChem CID79080951
Molecular FormulaC13H10ClFN4OS
Molecular Weight324.77 g/mol
Exact Mass324.02
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(Sc3nc(Cl)ncc3F)[nH]c2c1
InChIInChI=1S/C13H10ClFN4OS/c1-2-20-7-3-4-9-10(5-7)18-13(17-9)21-11-8(15)6-16-12(14)19-11/h3-6H,2H2,1H3,(H,17,18)
InChIKeySLIZCFVFNYCPGB-UHFFFAOYSA-N
XLogP3.70
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 43260467
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pyrazin-2-amine
CID 102988673
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
[3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pyridazin-4-yl]methanamine
CID 80515683
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-5-methylpyridin-4-amine
CID 83267069
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-6-methyl-1H-benzimidazole
CID 79734645
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole (CID 79080951) is 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(Sc3nc(Cl)ncc3F)[nH]c2c1.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
The InChIKey is SLIZCFVFNYCPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4OS/c1-2-20-7-3-4-9-10(5-7)18-13(17-9)21-11-8(15)6-16-12(14)19-11/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole has a molecular weight of 324.77 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 79080951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).