4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid

C16H13F3N4O4S — CID 14347003

IUPAC4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3ccccn3)n2)c1.O=S(=O)(O)O
InChIInChI=1S/C16H11F3N4.H2O4S/c17-16(18,19)11-4-3-5-12(10-11)22-15-21-9-7-14(23-15)13-6-1-2-8-20-13;1-5(2,3)4/h1-10H,(H,21,22,23);(H2,1,2,3,4)
InChIKeyZJEMBYVHOQQYRZ-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.65
Rot. Bonds3

About 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid

4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid (PubChem CID 14347003) has the molecular formula C16H13F3N4O4S and a molecular weight of 414.37 g/mol. Its IUPAC name is 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid.

Molecular Properties

Compound Name4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid
PubChem CID14347003
Molecular FormulaC16H13F3N4O4S
Molecular Weight414.37 g/mol
Exact Mass414.06
IUPAC Name4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3ccccn3)n2)c1.O=S(=O)(O)O
InChIInChI=1S/C16H11F3N4.H2O4S/c17-16(18,19)11-4-3-5-12(10-11)22-15-21-9-7-14(23-15)13-6-1-2-8-20-13;1-5(2,3)4/h1-10H,(H,21,22,23);(H2,1,2,3,4)
InChIKeyZJEMBYVHOQQYRZ-UHFFFAOYSA-N
XLogP3.65
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric 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-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid?
The IUPAC name of 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid (CID 14347003) is 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid.
What is the SMILES notation for 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid?
The canonical SMILES for 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid is FC(F)(F)c1cccc(Nc2nccc(-c3ccccn3)n2)c1.O=S(=O)(O)O.
What is the InChIKey of 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid?
The InChIKey is ZJEMBYVHOQQYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4.H2O4S/c17-16(18,19)11-4-3-5-12(10-11)22-15-21-9-7-14(23-15)13-6-1-2-8-20-13;1-5(2,3)4/h1-10H,(H,21,22,23);(H2,1,2,3,4).
What are the key properties of 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid?
4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid has a molecular weight of 414.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid is sourced from PubChem (CID 14347003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).