2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C11H11F3N2O3 — CID 113362242

IUPAC2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCOC2)nc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)9-7(10(17)18)4-15-8(16-9)3-6-1-2-19-5-6/h4,6H,1-3,5H2,(H,17,18)
InChIKeyCWYLXTOXRCMIHS-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.77
Rot. Bonds3

About 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 113362242) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID113362242
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCOC2)nc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)9-7(10(17)18)4-15-8(16-9)3-6-1-2-19-5-6/h4,6H,1-3,5H2,(H,17,18)
InChIKeyCWYLXTOXRCMIHS-UHFFFAOYSA-N
XLogP1.77
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 113362242) is 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CC2CCOC2)nc1C(F)(F)F.
What is the InChIKey of 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is CWYLXTOXRCMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c12-11(13,14)9-7(10(17)18)4-15-8(16-9)3-6-1-2-19-5-6/h4,6H,1-3,5H2,(H,17,18).
What are the key properties of 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 276.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 113362242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).