ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H18BrFN2O2S — CID 90733888

IUPACethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1cc(F)ccc1Br
InChIInChI=1S/C20H18BrFN2O2S/c1-3-26-19(25)17-12(2)24(14-7-5-4-6-8-14)20(27)23-18(17)15-11-13(22)9-10-16(15)21/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyYLTRQJLMQVODAU-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.86
Rot. Bonds4

About ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 90733888) has the molecular formula C20H18BrFN2O2S and a molecular weight of 449.35 g/mol. Its IUPAC name is ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID90733888
Molecular FormulaC20H18BrFN2O2S
Molecular Weight449.35 g/mol
Exact Mass448.03
IUPAC Nameethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1cc(F)ccc1Br
InChIInChI=1S/C20H18BrFN2O2S/c1-3-26-19(25)17-12(2)24(14-7-5-4-6-8-14)20(27)23-18(17)15-11-13(22)9-10-16(15)21/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyYLTRQJLMQVODAU-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 90733888) is ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1cc(F)ccc1Br.
What is the InChIKey of ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YLTRQJLMQVODAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2S/c1-3-26-19(25)17-12(2)24(14-7-5-4-6-8-14)20(27)23-18(17)15-11-13(22)9-10-16(15)21/h4-11,18H,3H2,1-2H3,(H,23,27).
What are the key properties of ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 90733888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).