methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate

C12H8F2N2O2S — CID 114214961

IUPACmethyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1Sc1cc(F)ccc1F
InChIInChI=1S/C12H8F2N2O2S/c1-18-12(17)8-5-15-6-16-11(8)19-10-4-7(13)2-3-9(10)14/h2-6H,1H3
InChIKeyXLXNIGWVHXEKOI-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate

methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 114214961) has the molecular formula C12H8F2N2O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate
PubChem CID114214961
Molecular FormulaC12H8F2N2O2S
Molecular Weight282.27 g/mol
Exact Mass282.03
IUPAC Namemethyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1Sc1cc(F)ccc1F
InChIInChI=1S/C12H8F2N2O2S/c1-18-12(17)8-5-15-6-16-11(8)19-10-4-7(13)2-3-9(10)14/h2-6H,1H3
InChIKeyXLXNIGWVHXEKOI-UHFFFAOYSA-N
XLogP2.69
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
Ethyl 2-(methylsulfanyl)-4-(phenylsulfanyl)-5-pyrimidinecarboxylate
CID 295703
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
Ethyl 4-[(2,5-dichlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484740
Ethyl 4-[(2,4-dichlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484742
Ethyl 4-[(2-chlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484747
Ethyl 4-amino-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 774044
Ethyl 2-(methylsulfanyl)-4-{[3-(trifluoromethyl)phenyl]sulfanyl}-5-pyrimidinecarboxylate
CID 1484748
Ethyl 4-amino-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)pyrimidine-5-carboxylate
CID 2810525
Ethyl 4-amino-2-{[(3-fluorophenyl)methyl]sulfanyl}pyrimidine-5-carboxylate
CID 20913466
Ethyl 4-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 145921855

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate (CID 114214961) is methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate is COC(=O)c1cncnc1Sc1cc(F)ccc1F.
What is the InChIKey of methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is XLXNIGWVHXEKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2S/c1-18-12(17)8-5-15-6-16-11(8)19-10-4-7(13)2-3-9(10)14/h2-6H,1H3.
What are the key properties of methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate?
methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluorophenyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).