3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid

C16H18N2O3 — CID 62702582

IUPAC3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid
SMILESCc1ccc(Oc2nccnc2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H18N2O3/c1-10-5-6-12(11(9-10)16(2,3)4)21-14-13(15(19)20)17-7-8-18-14/h5-9H,1-4H3,(H,19,20)
InChIKeyVGERBBVYWUKHOC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.57
Rot. Bonds3

About 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid

3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid (PubChem CID 62702582) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid
PubChem CID62702582
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid
SMILESCc1ccc(Oc2nccnc2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H18N2O3/c1-10-5-6-12(11(9-10)16(2,3)4)21-14-13(15(19)20)17-7-8-18-14/h5-9H,1-4H3,(H,19,20)
InChIKeyVGERBBVYWUKHOC-UHFFFAOYSA-N
XLogP3.57
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid
CID 62701066
[3-(2-tert-butyl-4-methylphenoxy)pyrazin-2-yl]methanamine
CID 62674098
3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 62702106
3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile
CID 62685224
3-(2,3,5-trimethylphenoxy)pyrazine-2-carboxylic acid
CID 55107953
3-(3,4-dimethylphenoxy)pyrazine-2-carboxylic acid
CID 62701378
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
2-(2-tert-butyl-4-methylphenoxy)-5-chloro-3-fluoropyridine
CID 79727805
3-(3,5-dimethoxyphenoxy)pyrazine-2-carboxylic acid
CID 62701536
2-(2-tert-butyl-5-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107554641
3-methoxypyrazine-2-carboxylic acid
CID 22395692
3-[2-(hydroxymethyl)phenoxy]pyrazine-2-carboxylic acid
CID 63681353

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid (CID 62702582) is 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid is Cc1ccc(Oc2nccnc2C(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid?
The InChIKey is VGERBBVYWUKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-5-6-12(11(9-10)16(2,3)4)21-14-13(15(19)20)17-7-8-18-14/h5-9H,1-4H3,(H,19,20).
What are the key properties of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid?
3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 62702582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).