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

C21H18BrF3N2O3 — CID 58674230

IUPACethyl 6-(4-bromophenyl)-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(Br)cc1
InChIInChI=1S/C21H18BrF3N2O3/c1-3-30-19(28)17-12(2)27(16-6-4-5-14(11-16)21(23,24)25)20(29)26-18(17)13-7-9-15(22)10-8-13/h4-11,18H,3H2,1-2H3,(H,26,29)
InChIKeyRYOOUSIZYYBFMR-UHFFFAOYSA-N
MW483.28 g/mol
LogP5.58
Rot. Bonds4

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

ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 58674230) has the molecular formula C21H18BrF3N2O3 and a molecular weight of 483.28 g/mol. Its IUPAC name is ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID58674230
Molecular FormulaC21H18BrF3N2O3
Molecular Weight483.28 g/mol
Exact Mass482.05
IUPAC Nameethyl 6-(4-bromophenyl)-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(Br)cc1
InChIInChI=1S/C21H18BrF3N2O3/c1-3-30-19(28)17-12(2)27(16-6-4-5-14(11-16)21(23,24)25)20(29)26-18(17)13-7-9-15(22)10-8-13/h4-11,18H,3H2,1-2H3,(H,26,29)
InChIKeyRYOOUSIZYYBFMR-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.28
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 58674230) is ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-bromophenyl)-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(Br)cc1.
What is the InChIKey of ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RYOOUSIZYYBFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N2O3/c1-3-30-19(28)17-12(2)27(16-6-4-5-14(11-16)21(23,24)25)20(29)26-18(17)13-7-9-15(22)10-8-13/h4-11,18H,3H2,1-2H3,(H,26,29).
What are the key properties of ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 483.28 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-bromophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 58674230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).