ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H12F3N3O3 — CID 10860005

IUPACethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccco2)nc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O3/c1-2-21-11(20)9-7-18-12(19-10(9)13(14,15)16)17-6-8-4-3-5-22-8/h3-5,7H,2,6H2,1H3,(H,17,18,19)
InChIKeyVFDQWYCEIHVHED-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.88
Rot. Bonds5

About ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 10860005) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID10860005
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Nameethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccco2)nc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O3/c1-2-21-11(20)9-7-18-12(19-10(9)13(14,15)16)17-6-8-4-3-5-22-8/h3-5,7H,2,6H2,1H3,(H,17,18,19)
InChIKeyVFDQWYCEIHVHED-UHFFFAOYSA-N
XLogP2.88
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate 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 ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 10860005) is ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCc2ccco2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is VFDQWYCEIHVHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-2-21-11(20)9-7-18-12(19-10(9)13(14,15)16)17-6-8-4-3-5-22-8/h3-5,7H,2,6H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-ylmethylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 10860005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).