5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid

C10H11F3N2O3 — CID 171473789

IUPAC5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1cnc(OC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H11F3N2O3/c1-9(2,3)5-4-14-8(18-10(11,12)13)15-6(5)7(16)17/h4H,1-3H3,(H,16,17)
InChIKeyQEHJFHPQVRBPGP-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.37
Rot. Bonds2

About 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid

5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid (PubChem CID 171473789) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid
PubChem CID171473789
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1cnc(OC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H11F3N2O3/c1-9(2,3)5-4-14-8(18-10(11,12)13)15-6(5)7(16)17/h4H,1-3H3,(H,16,17)
InChIKeyQEHJFHPQVRBPGP-UHFFFAOYSA-N
XLogP2.37
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-5-methylpyrimidine-4-carboxylic acid
CID 68795502
5-Methyl-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 68848967
5-Methyl-2-(1,1,2-trifluoroethyl)pyrimidine-4-carboxylic acid
CID 69409062
5-Methyl-2-(2,2,2-trifluoroethyl)pyrimidine-4-carboxylic acid
CID 69409063
5-(2-Hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 150713798
5-(Trifluoromethyl)pyrimidine-4-carboxylic acid
CID 155290942
5-Fluoro-2-(4-fluoro-4-methoxycarbonylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 162376637
2-Methoxy-5-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 172362391
Methyl 2-methoxy-5-(trifluoromethyl)pyrimidine-4-carboxylate
CID 172362505
5-(Azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;hydrochloride
CID 174685928
5-(1-Hydroxycyclobutyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 174710627
5-[(Dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 174739068

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid (CID 171473789) is 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid is CC(C)(C)c1cnc(OC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid?
The InChIKey is QEHJFHPQVRBPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-9(2,3)5-4-14-8(18-10(11,12)13)15-6(5)7(16)17/h4H,1-3H3,(H,16,17).
What are the key properties of 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid?
5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid has a molecular weight of 264.20 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(trifluoromethoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 171473789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).