2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid

C10H12F3N3O2 — CID 62084350

IUPAC2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C10H12F3N3O2/c1-5(2)8-14-3-6(7(16-8)9(17)18)15-4-10(11,12)13/h3,5,15H,4H2,1-2H3,(H,17,18)
InChIKeyAVFNBBMETLLYAI-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.27
Rot. Bonds4

About 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid

2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid (PubChem CID 62084350) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid
PubChem CID62084350
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C10H12F3N3O2/c1-5(2)8-14-3-6(7(16-8)9(17)18)15-4-10(11,12)13/h3,5,15H,4H2,1-2H3,(H,17,18)
InChIKeyAVFNBBMETLLYAI-UHFFFAOYSA-N
XLogP2.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid (CID 62084350) is 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid is CC(C)c1ncc(NCC(F)(F)F)c(C(=O)O)n1.
What is the InChIKey of 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is AVFNBBMETLLYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-5(2)8-14-3-6(7(16-8)9(17)18)15-4-10(11,12)13/h3,5,15H,4H2,1-2H3,(H,17,18).
What are the key properties of 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid?
2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 263.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 62084350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).