methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate

C20H17N5O4S — CID 59472418

IUPACmethyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)[nH]c2c1
InChIInChI=1S/C20H17N5O4S/c1-29-20(26)12-5-8-14-15(9-12)25-19(24-14)17-18(21)22-10-16(23-17)11-3-6-13(7-4-11)30(2,27)28/h3-10H,1-2H3,(H2,21,22)(H,24,25)
InChIKeyZZZPWLUOMFPSCL-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 59472418) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate
PubChem CID59472418
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Namemethyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)[nH]c2c1
InChIInChI=1S/C20H17N5O4S/c1-29-20(26)12-5-8-14-15(9-12)25-19(24-14)17-18(21)22-10-16(23-17)11-3-6-13(7-4-11)30(2,27)28/h3-10H,1-2H3,(H2,21,22)(H,24,25)
InChIKeyZZZPWLUOMFPSCL-UHFFFAOYSA-N
XLogP2.46
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate (CID 59472418) is methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3nc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)[nH]c2c1.
What is the InChIKey of methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is ZZZPWLUOMFPSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-29-20(26)12-5-8-14-15(9-12)25-19(24-14)17-18(21)22-10-16(23-17)11-3-6-13(7-4-11)30(2,27)28/h3-10H,1-2H3,(H2,21,22)(H,24,25).
What are the key properties of methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 59472418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).