4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C11H12F3N3O3 — CID 59625471

IUPAC4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1NCC1CCCO1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)10-16-5-7(9(18)19)8(17-10)15-4-6-2-1-3-20-6/h5-6H,1-4H2,(H,18,19)(H,15,16,17)
InChIKeyAGMFQFGXTFYJMA-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.78
Rot. Bonds4

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

4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 59625471) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID59625471
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1NCC1CCCO1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)10-16-5-7(9(18)19)8(17-10)15-4-6-2-1-3-20-6/h5-6H,1-4H2,(H,18,19)(H,15,16,17)
InChIKeyAGMFQFGXTFYJMA-UHFFFAOYSA-N
XLogP1.78
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 59625471) is 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C(F)(F)F)nc1NCC1CCCO1.
What is the InChIKey of 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is AGMFQFGXTFYJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)10-16-5-7(9(18)19)8(17-10)15-4-6-2-1-3-20-6/h5-6H,1-4H2,(H,18,19)(H,15,16,17).
What are the key properties of 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59625471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).