ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C15H15FN2O3S — CID 7185965

IUPACethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2cccc(F)c2)nc(=O)[nH]c1C
InChIInChI=1S/C15H15FN2O3S/c1-3-21-14(19)12-9(2)17-15(20)18-13(12)22-8-10-5-4-6-11(16)7-10/h4-7H,3,8H2,1-2H3,(H,17,18,20)
InChIKeyMCYBGAGQOBIDRP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7185965) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7185965
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Nameethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2cccc(F)c2)nc(=O)[nH]c1C
InChIInChI=1S/C15H15FN2O3S/c1-3-21-14(19)12-9(2)17-15(20)18-13(12)22-8-10-5-4-6-11(16)7-10/h4-7H,3,8H2,1-2H3,(H,17,18,20)
InChIKeyMCYBGAGQOBIDRP-UHFFFAOYSA-N
XLogP2.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7185965) is ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCc2cccc(F)c2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MCYBGAGQOBIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-3-21-14(19)12-9(2)17-15(20)18-13(12)22-8-10-5-4-6-11(16)7-10/h4-7H,3,8H2,1-2H3,(H,17,18,20).
What are the key properties of ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7185965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).