5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole

C14H9Cl2F3N4OS — CID 146291283

IUPAC5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCOc1cc(SCc2nc3cc(Cl)c(Cl)cc3[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H9Cl2F3N4OS/c1-24-11-4-12(23-13(22-11)14(17,18)19)25-5-10-20-8-2-6(15)7(16)3-9(8)21-10/h2-4H,5H2,1H3,(H,20,21)
InChIKeyDAYZTDVFENRXLK-UHFFFAOYSA-N
MW409.22 g/mol
LogP4.98
Rot. Bonds4

About 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole

5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 146291283) has the molecular formula C14H9Cl2F3N4OS and a molecular weight of 409.22 g/mol. Its IUPAC name is 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID146291283
Molecular FormulaC14H9Cl2F3N4OS
Molecular Weight409.22 g/mol
Exact Mass407.98
IUPAC Name5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCOc1cc(SCc2nc3cc(Cl)c(Cl)cc3[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H9Cl2F3N4OS/c1-24-11-4-12(23-13(22-11)14(17,18)19)25-5-10-20-8-2-6(15)7(16)3-9(8)21-10/h2-4H,5H2,1H3,(H,20,21)
InChIKeyDAYZTDVFENRXLK-UHFFFAOYSA-N
XLogP4.98
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 59682305
5,6-dichloro-2-(2-chloroethyl)-1H-benzimidazole
CID 82004888
5,6-dichloro-2-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole
CID 82005586
(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol
CID 102056508
5-bromo-6-chloro-2-(methylsulfanylmethyl)-1H-benzimidazole
CID 130854781
2-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]ethanamine
CID 83889810
5,6-dichloro-2-(3-ethoxypropyl)-1H-benzimidazole
CID 82003888
2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 155807744
ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate
CID 15680103
1-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexan-1-amine
CID 82003974
5,6-dichloro-2-[2-(4-methylphenyl)ethyl]-1H-benzimidazole
CID 39158463
2-(phenylsulfanylmethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456026

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole (CID 146291283) is 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole is COc1cc(SCc2nc3cc(Cl)c(Cl)cc3[nH]2)nc(C(F)(F)F)n1.
What is the InChIKey of 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is DAYZTDVFENRXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N4OS/c1-24-11-4-12(23-13(22-11)14(17,18)19)25-5-10-20-8-2-6(15)7(16)3-9(8)21-10/h2-4H,5H2,1H3,(H,20,21).
What are the key properties of 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole?
5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 409.22 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 146291283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).