5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

C9H10F3N3O2 — CID 174739068

IUPAC5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCN(C)Cc1cnc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H10F3N3O2/c1-15(2)4-5-3-13-8(9(10,11)12)14-6(5)7(16)17/h3H,4H2,1-2H3,(H,16,17)
InChIKeyJNXLFFBKSUBIHN-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.26
Rot. Bonds3

About 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 174739068) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID174739068
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCN(C)Cc1cnc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H10F3N3O2/c1-15(2)4-5-3-13-8(9(10,11)12)14-6(5)7(16)17/h3H,4H2,1-2H3,(H,16,17)
InChIKeyJNXLFFBKSUBIHN-UHFFFAOYSA-N
XLogP1.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 174739068) is 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is CN(C)Cc1cnc(C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is JNXLFFBKSUBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-15(2)4-5-3-13-8(9(10,11)12)14-6(5)7(16)17/h3H,4H2,1-2H3,(H,16,17).
What are the key properties of 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 174739068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).