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

C14H13FN2O3S — CID 38839542

IUPACmethyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCc2ccc(F)cc2)nc(=O)[nH]c1C
InChIInChI=1S/C14H13FN2O3S/c1-8-11(13(18)20-2)12(17-14(19)16-8)21-7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyYPJQUXOPHUOZLE-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.30
Rot. Bonds4

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

methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 38839542) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID38839542
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCc2ccc(F)cc2)nc(=O)[nH]c1C
InChIInChI=1S/C14H13FN2O3S/c1-8-11(13(18)20-2)12(17-14(19)16-8)21-7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyYPJQUXOPHUOZLE-UHFFFAOYSA-N
XLogP2.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 38839542) is methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCc2ccc(F)cc2)nc(=O)[nH]c1C.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is YPJQUXOPHUOZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8-11(13(18)20-2)12(17-14(19)16-8)21-7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H,16,17,19).
What are the key properties of methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).