methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate

C20H19N3O2 — CID 70992018

IUPACmethyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3nc(N)c(C)nc3C)cc2)c1
InChIInChI=1S/C20H19N3O2/c1-12-18(23-19(21)13(2)22-12)15-9-7-14(8-10-15)16-5-4-6-17(11-16)20(24)25-3/h4-11H,1-3H3,(H2,21,23)
InChIKeyUINPZNVQPRMHSJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.80
Rot. Bonds3

About methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate

methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate (PubChem CID 70992018) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate
PubChem CID70992018
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Namemethyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3nc(N)c(C)nc3C)cc2)c1
InChIInChI=1S/C20H19N3O2/c1-12-18(23-19(21)13(2)22-12)15-9-7-14(8-10-15)16-5-4-6-17(11-16)20(24)25-3/h4-11H,1-3H3,(H2,21,23)
InChIKeyUINPZNVQPRMHSJ-UHFFFAOYSA-N
XLogP3.80
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
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methyl 3-(2-amino-4-pyridinyl)benzoate
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dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
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methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
methyl 3-(2-amino-5-benzoyl-1,3-thiazol-4-yl)benzoate
CID 87074568
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate (CID 70992018) is methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate is COC(=O)c1cccc(-c2ccc(-c3nc(N)c(C)nc3C)cc2)c1.
What is the InChIKey of methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate?
The InChIKey is UINPZNVQPRMHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-12-18(23-19(21)13(2)22-12)15-9-7-14(8-10-15)16-5-4-6-17(11-16)20(24)25-3/h4-11H,1-3H3,(H2,21,23).
What are the key properties of methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate?
methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate has a molecular weight of 333.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate is sourced from PubChem (CID 70992018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).