4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C10H12F3N3O2 — CID 90095881

IUPAC4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)Nc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C10H12F3N3O2/c1-9(2,3)16-6-5(7(17)18)4-14-8(15-6)10(11,12)13/h4H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyCXHFNKWBJHSUQX-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.40
Rot. Bonds2

About 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 90095881) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID90095881
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)Nc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C10H12F3N3O2/c1-9(2,3)16-6-5(7(17)18)4-14-8(15-6)10(11,12)13/h4H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyCXHFNKWBJHSUQX-UHFFFAOYSA-N
XLogP2.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 90095881) is 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC(C)(C)Nc1nc(C(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is CXHFNKWBJHSUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-9(2,3)16-6-5(7(17)18)4-14-8(15-6)10(11,12)13/h4H,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 263.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90095881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).