3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid

C8H11F3N2O2 — CID 68576589

IUPAC3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid
SMILESCN1CC(C)(C(=O)O)C=NC1C(F)(F)F
InChIInChI=1S/C8H11F3N2O2/c1-7(6(14)15)3-12-5(8(9,10)11)13(2)4-7/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyYRTMMUBKJRVOEA-UHFFFAOYSA-N
MW224.18 g/mol
LogP0.98
Rot. Bonds1

About 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid

3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 68576589) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid
PubChem CID68576589
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid
SMILESCN1CC(C)(C(=O)O)C=NC1C(F)(F)F
InChIInChI=1S/C8H11F3N2O2/c1-7(6(14)15)3-12-5(8(9,10)11)13(2)4-7/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyYRTMMUBKJRVOEA-UHFFFAOYSA-N
XLogP0.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dimethyl-2,4-dihydropyrimidine-5-carboxylic acid
CID 68577258

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid (CID 68576589) is 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid is CN1CC(C)(C(=O)O)C=NC1C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is YRTMMUBKJRVOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2/c1-7(6(14)15)3-12-5(8(9,10)11)13(2)4-7/h3,5H,4H2,1-2H3,(H,14,15).
What are the key properties of 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid?
3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 224.18 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(trifluoromethyl)-2,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 68576589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).