ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

C17H13F6N3O3 — CID 10112894

IUPACethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C17H13F6N3O3/c1-3-29-15(28)26-13(11(7-24)8(2)25-14(26)27)10-6-9(16(18,19)20)4-5-12(10)17(21,22)23/h4-6,13H,3H2,1-2H3,(H,25,27)
InChIKeyBZPXUHJKVGMJNN-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.74
Rot. Bonds2

About ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 10112894) has the molecular formula C17H13F6N3O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
PubChem CID10112894
Molecular FormulaC17H13F6N3O3
Molecular Weight421.30 g/mol
Exact Mass421.09
IUPAC Nameethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C17H13F6N3O3/c1-3-29-15(28)26-13(11(7-24)8(2)25-14(26)27)10-6-9(16(18,19)20)4-5-12(10)17(21,22)23/h4-6,13H,3H2,1-2H3,(H,25,27)
InChIKeyBZPXUHJKVGMJNN-UHFFFAOYSA-N
XLogP4.74
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-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 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (CID 10112894) is ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is BZPXUHJKVGMJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O3/c1-3-29-15(28)26-13(11(7-24)8(2)25-14(26)27)10-6-9(16(18,19)20)4-5-12(10)17(21,22)23/h4-6,13H,3H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 421.30 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 10112894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).