ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

C16H15FN2O4S — CID 78458291

IUPACethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O4S/c1-3-23-15(21)13-9(2)18-16(22)19-14(13)24-8-12(20)10-4-6-11(17)7-5-10/h4-7,13H,3,8H2,1-2H3
InChIKeyPXNUMUAKCCDPRF-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.91
Rot. Bonds5

About ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (PubChem CID 78458291) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
PubChem CID78458291
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Nameethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O4S/c1-3-23-15(21)13-9(2)18-16(22)19-14(13)24-8-12(20)10-4-6-11(17)7-5-10/h4-7,13H,3,8H2,1-2H3
InChIKeyPXNUMUAKCCDPRF-UHFFFAOYSA-N
XLogP2.91
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78458287
ethyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78458254
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid
CID 73452323
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
1-(4-fluorophenyl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
CID 3212925
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
1-(4-fluorophenyl)-2-hydroxysulfanylethanone
CID 142999162
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
triethyl-[2-(4-fluorophenyl)-2-oxoethyl]azanium
CID 19862916
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (CID 78458291) is ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)N=C1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The InChIKey is PXNUMUAKCCDPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c1-3-23-15(21)13-9(2)18-16(22)19-14(13)24-8-12(20)10-4-6-11(17)7-5-10/h4-7,13H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 78458291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).