6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

C10H10F3N3O2 — CID 58431370

IUPAC6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)9-14-6(5-16-2-1-3-16)4-7(15-9)8(17)18/h4H,1-3,5H2,(H,17,18)
InChIKeyJWLOFBSRUQYWQJ-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.40
Rot. Bonds3

About 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 58431370) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID58431370
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Name6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)9-14-6(5-16-2-1-3-16)4-7(15-9)8(17)18/h4H,1-3,5H2,(H,17,18)
InChIKeyJWLOFBSRUQYWQJ-UHFFFAOYSA-N
XLogP1.40
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 58431370) is 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(CN2CCC2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is JWLOFBSRUQYWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c11-10(12,13)9-14-6(5-16-2-1-3-16)4-7(15-9)8(17)18/h4H,1-3,5H2,(H,17,18).
What are the key properties of 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 261.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 58431370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).