methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C13H11FN2O2S — CID 24691654

IUPACmethyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccc(F)cc2)nc1=S
InChIInChI=1S/C13H11FN2O2S/c1-7-10(13(17)18-2)12(19)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,15,16,19)
InChIKeyKRKXYJMWRVVGIO-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.04
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 24691654) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID24691654
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccc(F)cc2)nc1=S
InChIInChI=1S/C13H11FN2O2S/c1-7-10(13(17)18-2)12(19)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,15,16,19)
InChIKeyKRKXYJMWRVVGIO-UHFFFAOYSA-N
XLogP3.04
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 24691654) is methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2)nc1=S.
What is the InChIKey of methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is KRKXYJMWRVVGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-7-10(13(17)18-2)12(19)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,15,16,19).
What are the key properties of methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24691654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).