2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid

C14H15N3O3 — CID 167750472

IUPAC2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)c1ncc(/C=C/c2nc(C(=O)O)co2)cn1
InChIInChI=1S/C14H15N3O3/c1-14(2,3)13-15-6-9(7-16-13)4-5-11-17-10(8-20-11)12(18)19/h4-8H,1-3H3,(H,18,19)/b5-4+
InChIKeyDZZHWLXWSFWLAJ-SNAWJCMRSA-N
MW273.29 g/mol
LogP2.63
Rot. Bonds3

About 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid

2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 167750472) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID167750472
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)c1ncc(/C=C/c2nc(C(=O)O)co2)cn1
InChIInChI=1S/C14H15N3O3/c1-14(2,3)13-15-6-9(7-16-13)4-5-11-17-10(8-20-11)12(18)19/h4-8H,1-3H3,(H,18,19)/b5-4+
InChIKeyDZZHWLXWSFWLAJ-SNAWJCMRSA-N
XLogP2.63
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid (CID 167750472) is 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid is CC(C)(C)c1ncc(/C=C/c2nc(C(=O)O)co2)cn1.
What is the InChIKey of 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is DZZHWLXWSFWLAJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-14(2,3)13-15-6-9(7-16-13)4-5-11-17-10(8-20-11)12(18)19/h4-8H,1-3H3,(H,18,19)/b5-4+.
What are the key properties of 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid?
2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-tert-butylpyrimidin-5-yl)ethenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 167750472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).