4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid

C8H8F3N3O2 — CID 103235296

IUPAC4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)3-12-2-6-5(7(15)16)1-13-4-14-6/h1,4,12H,2-3H2,(H,15,16)
InChIKeyHIWSDDUHPCTWQG-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.83
Rot. Bonds4

About 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103235296) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103235296
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)3-12-2-6-5(7(15)16)1-13-4-14-6/h1,4,12H,2-3H2,(H,15,16)
InChIKeyHIWSDDUHPCTWQG-UHFFFAOYSA-N
XLogP0.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid (CID 103235296) is 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCC(F)(F)F.
What is the InChIKey of 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is HIWSDDUHPCTWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)3-12-2-6-5(7(15)16)1-13-4-14-6/h1,4,12H,2-3H2,(H,15,16).
What are the key properties of 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroethylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103235296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).