3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid

C11H13F3N2O2 — CID 61392787

IUPAC3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CC(F)(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-6-8(3-4-10(17)18)7(2)16-9(15-6)5-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyCVCWSHREOSLCQL-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.22
Rot. Bonds4

About 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid

3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 61392787) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
PubChem CID61392787
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CC(F)(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-6-8(3-4-10(17)18)7(2)16-9(15-6)5-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyCVCWSHREOSLCQL-UHFFFAOYSA-N
XLogP2.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,6-Dimethyl-2-(methylsulfanyl)pyrimidin-5-yl)propanoic acid
CID 4962669
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 7131366
2-Methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride
CID 71756027
3-(2-Amino-4,6-dimethylpyrimidin-5-yl)propanoic acid
CID 3159839
Methyl 3-(4-chloro-2,6-dimethyl-5-pyrimidinyl)propanoate
CID 53193868
3-{2-[(Difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
CID 4962890
2-Methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 71756028
Ethyl 3-(4-Chloro-2-methyl-6-trifluoromethylpyrimidin-5-yl)propionate
CID 10379842
4-[6-Methyl-2-(trifluoromethyl)pyrimidin-4-yl]butanoic acid
CID 68843439
4-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]butanoic acid
CID 68847053
4-Ethyl-2-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 89730326
2-[4,6-Di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 137443534

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid (CID 61392787) is 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid is Cc1nc(CC(F)(F)F)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is CVCWSHREOSLCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-6-8(3-4-10(17)18)7(2)16-9(15-6)5-11(12,13)14/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 61392787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).