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

C13H10F2N2O2S — CID 24701656

IUPACmethyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2c(F)cccc2F)nc1=S
InChIInChI=1S/C13H10F2N2O2S/c1-6-9(13(18)19-2)12(20)17-11(16-6)10-7(14)4-3-5-8(10)15/h3-5H,1-2H3,(H,16,17,20)
InChIKeyOPWZPTYTOICRIP-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.18
Rot. Bonds2

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

methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 24701656) has the molecular formula C13H10F2N2O2S and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID24701656
Molecular FormulaC13H10F2N2O2S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Namemethyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2c(F)cccc2F)nc1=S
InChIInChI=1S/C13H10F2N2O2S/c1-6-9(13(18)19-2)12(20)17-11(16-6)10-7(14)4-3-5-8(10)15/h3-5H,1-2H3,(H,16,17,20)
InChIKeyOPWZPTYTOICRIP-UHFFFAOYSA-N
XLogP3.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.18
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-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 24701656) is methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(-c2c(F)cccc2F)nc1=S.
What is the InChIKey of methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is OPWZPTYTOICRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2S/c1-6-9(13(18)19-2)12(20)17-11(16-6)10-7(14)4-3-5-8(10)15/h3-5H,1-2H3,(H,16,17,20).
What are the key properties of methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24701656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).