2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid

C16H18N2O2 — CID 82488188

IUPAC2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid
SMILESCCC(C)c1ccc(-c2nccnc2CC(=O)O)cc1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)12-4-6-13(7-5-12)16-14(10-15(19)20)17-8-9-18-16/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyRTMQULPHJJILML-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.28
Rot. Bonds5

About 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid

2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid (PubChem CID 82488188) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid
PubChem CID82488188
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid
SMILESCCC(C)c1ccc(-c2nccnc2CC(=O)O)cc1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)12-4-6-13(7-5-12)16-14(10-15(19)20)17-8-9-18-16/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyRTMQULPHJJILML-UHFFFAOYSA-N
XLogP3.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(4-butan-2-ylphenyl)-dihydroxysilane
CID 67121260
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
CID 82367075
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993029
5-(4-butan-2-ylphenyl)furan-2-carboxylic acid
CID 63423966
N-(4-butan-2-ylphenyl)-5-(3-chloro-2-pyridinyl)pyridine-2-carboxamide
CID 59673738
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
4-(4-butan-2-ylphenyl)-1,2,5-oxadiazol-3-amine
CID 82113932
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid?
The IUPAC name of 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid (CID 82488188) is 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid is CCC(C)c1ccc(-c2nccnc2CC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid?
The InChIKey is RTMQULPHJJILML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-11(2)12-4-6-13(7-5-12)16-14(10-15(19)20)17-8-9-18-16/h4-9,11H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid?
2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid is sourced from PubChem (CID 82488188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).