ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate

C15H14F2N2O3S — CID 75384945

IUPACethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(Cc2ccc(SC(F)F)cc2)c1=O
InChIInChI=1S/C15H14F2N2O3S/c1-2-22-14(21)12-7-18-9-19(13(12)20)8-10-3-5-11(6-4-10)23-15(16)17/h3-7,9,15H,2,8H2,1H3
InChIKeyISSFMZRHGSTSSC-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.78
Rot. Bonds6

About ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate

ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 75384945) has the molecular formula C15H14F2N2O3S and a molecular weight of 340.35 g/mol. Its IUPAC name is ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate
PubChem CID75384945
Molecular FormulaC15H14F2N2O3S
Molecular Weight340.35 g/mol
Exact Mass340.07
IUPAC Nameethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(Cc2ccc(SC(F)F)cc2)c1=O
InChIInChI=1S/C15H14F2N2O3S/c1-2-22-14(21)12-7-18-9-19(13(12)20)8-10-3-5-11(6-4-10)23-15(16)17/h3-7,9,15H,2,8H2,1H3
InChIKeyISSFMZRHGSTSSC-UHFFFAOYSA-N
XLogP2.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535810
Ethyl 1-(3,4-difluorobenzyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 58443073
Methyl 1-(3,4-difluorobenzyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 58567789
Ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
CID 142332105
Ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748474
Ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
CID 7748715
Ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 7748853
Methyl 1-[(3-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
CID 95921249
Methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
CID 95921264
Ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748469
Ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748717
Methyl 1-benzyl-6-oxopyrimidine-5-carboxylate
CID 95921248

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate (CID 75384945) is ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cncn(Cc2ccc(SC(F)F)cc2)c1=O.
What is the InChIKey of ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is ISSFMZRHGSTSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3S/c1-2-22-14(21)12-7-18-9-19(13(12)20)8-10-3-5-11(6-4-10)23-15(16)17/h3-7,9,15H,2,8H2,1H3.
What are the key properties of ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate?
ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 75384945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).