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

C20H18F2N2O2S — CID 3504168

IUPACethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(N(C(=S)NC1C2=C(C=CC=C2F)F)C3=CC=CC=C3)C
InChIInChI=1S/C20H18F2N2O2S/c1-3-26-19(25)16-12(2)24(13-8-5-4-6-9-13)20(27)23-18(16)17-14(21)10-7-11-15(17)22/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyUHHWFCPMVUBIIW-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.90
Rot. Bonds5

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

Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3504168) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.40 g/mol. Its IUPAC name is ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound NameEthyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3504168
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.40 g/mol
Exact Mass388.11
IUPAC Nameethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(N(C(=S)NC1C2=C(C=CC=C2F)F)C3=CC=CC=C3)C
InChIInChI=1S/C20H18F2N2O2S/c1-3-26-19(25)16-12(2)24(13-8-5-4-6-9-13)20(27)23-18(16)17-14(21)10-7-11-15(17)22/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyUHHWFCPMVUBIIW-UHFFFAOYSA-N
XLogP3.90
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity597

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-phenyl-piperazin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10554140
Ethyl 4-[4-(acetylamino)phenyl]-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2962554
Benzyl 4-(4-(dimethylamino)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090147
cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327887
cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57391290
cyclohexylmethyl 4-(4-dimethylaminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57396556
Stk830030
CID 332934
Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3096010
CID 2998237
CID 2998237
Methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3336576
ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4650014

Frequently Asked Questions

What is the IUPAC name of Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3504168) is ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(N(C(=S)NC1C2=C(C=CC=C2F)F)C3=CC=CC=C3)C.
What is the InChIKey of Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UHHWFCPMVUBIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c1-3-26-19(25)16-12(2)24(13-8-5-4-6-9-13)20(27)23-18(16)17-14(21)10-7-11-15(17)22/h4-11,18H,3H2,1-2H3,(H,23,27).
What are the key properties of Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 6-(2,6-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3504168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).