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

C20H18F2N2O2S — CID 78572949

IUPACethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O2S/c1-3-26-19(25)17-12(2)24(14-7-5-4-6-8-14)20(27)23-18(17)15-10-9-13(21)11-16(15)22/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyNXYYSHOLSPLYNK-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.24
Rot. Bonds4

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

ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 78572949) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID78572949
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC Nameethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O2S/c1-3-26-19(25)17-12(2)24(14-7-5-4-6-8-14)20(27)23-18(17)15-10-9-13(21)11-16(15)22/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyNXYYSHOLSPLYNK-UHFFFAOYSA-N
XLogP4.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.24
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-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 78572949) is ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccc(F)cc1F.
What is the InChIKey of ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NXYYSHOLSPLYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c1-3-26-19(25)17-12(2)24(14-7-5-4-6-8-14)20(27)23-18(17)15-10-9-13(21)11-16(15)22/h4-11,18H,3H2,1-2H3,(H,23,27).
What are the key properties of ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 78572949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).