2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole

C19H14Cl2N4O3S — CID 142742968

IUPAC2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
SMILESCOc1ccc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(S(C)(=O)=O)n3)c2c1
InChIInChI=1S/C19H14Cl2N4O3S/c1-28-12-4-6-15-16(10-12)25(17-7-8-22-19(24-17)29(2,26)27)18(23-15)11-3-5-13(20)14(21)9-11/h3-10H,1-2H3
InChIKeyAEUYEJYROFYHJW-UHFFFAOYSA-N
MW449.32 g/mol
LogP4.20
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole

2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole (PubChem CID 142742968) has the molecular formula C19H14Cl2N4O3S and a molecular weight of 449.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
PubChem CID142742968
Molecular FormulaC19H14Cl2N4O3S
Molecular Weight449.32 g/mol
Exact Mass448.02
IUPAC Name2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
SMILESCOc1ccc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(S(C)(=O)=O)n3)c2c1
InChIInChI=1S/C19H14Cl2N4O3S/c1-28-12-4-6-15-16(10-12)25(17-7-8-22-19(24-17)29(2,26)27)18(23-15)11-3-5-13(20)14(21)9-11/h3-10H,1-2H3
InChIKeyAEUYEJYROFYHJW-UHFFFAOYSA-N
XLogP4.20
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole (CID 142742968) is 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole is COc1ccc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(S(C)(=O)=O)n3)c2c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
The InChIKey is AEUYEJYROFYHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3S/c1-28-12-4-6-15-16(10-12)25(17-7-8-22-19(24-17)29(2,26)27)18(23-15)11-3-5-13(20)14(21)9-11/h3-10H,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole?
2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole has a molecular weight of 449.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole is sourced from PubChem (CID 142742968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).