2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C12H13F3N2O3 — CID 80681331

IUPAC2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)c(C(F)(F)F)n2)CCCCO1
InChIInChI=1S/C12H13F3N2O3/c1-11(4-2-3-5-20-11)10-16-6-7(9(18)19)8(17-10)12(13,14)15/h6H,2-5H2,1H3,(H,18,19)
InChIKeySTLIYSQGMKDXPM-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.61
Rot. Bonds2

About 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 80681331) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID80681331
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)c(C(F)(F)F)n2)CCCCO1
InChIInChI=1S/C12H13F3N2O3/c1-11(4-2-3-5-20-11)10-16-6-7(9(18)19)8(17-10)12(13,14)15/h6H,2-5H2,1H3,(H,18,19)
InChIKeySTLIYSQGMKDXPM-UHFFFAOYSA-N
XLogP2.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 80681331) is 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC1(c2ncc(C(=O)O)c(C(F)(F)F)n2)CCCCO1.
What is the InChIKey of 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is STLIYSQGMKDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-11(4-2-3-5-20-11)10-16-6-7(9(18)19)8(17-10)12(13,14)15/h6H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxan-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 80681331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).