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

C22H17BrF3N3O3 — CID 118691670

IUPACethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1Br
InChIInChI=1S/C22H17BrF3N3O3/c1-3-32-20(30)18-12(2)29(15-6-4-5-14(10-15)22(24,25)26)21(31)28-19(18)16-8-7-13(11-27)9-17(16)23/h4-10,19H,3H2,1-2H3,(H,28,31)
InChIKeyLZKLGSBHAOIEGV-UHFFFAOYSA-N
MW508.29 g/mol
LogP5.45
Rot. Bonds4

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

ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 118691670) has the molecular formula C22H17BrF3N3O3 and a molecular weight of 508.29 g/mol. Its IUPAC name is ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID118691670
Molecular FormulaC22H17BrF3N3O3
Molecular Weight508.29 g/mol
Exact Mass507.04
IUPAC Nameethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1Br
InChIInChI=1S/C22H17BrF3N3O3/c1-3-32-20(30)18-12(2)29(15-6-4-5-14(10-15)22(24,25)26)21(31)28-19(18)16-8-7-13(11-27)9-17(16)23/h4-10,19H,3H2,1-2H3,(H,28,31)
InChIKeyLZKLGSBHAOIEGV-UHFFFAOYSA-N
XLogP5.45
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-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 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 118691670) is ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1Br.
What is the InChIKey of ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LZKLGSBHAOIEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N3O3/c1-3-32-20(30)18-12(2)29(15-6-4-5-14(10-15)22(24,25)26)21(31)28-19(18)16-8-7-13(11-27)9-17(16)23/h4-10,19H,3H2,1-2H3,(H,28,31).
What are the key properties of ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 508.29 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-bromo-4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118691670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).