1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea

C14H13F3N4O6S2 — CID 23178446

IUPAC1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea
SMILESCOc1cc(OC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2S(C)=O)n1
InChIInChI=1S/C14H13F3N4O6S2/c1-26-10-7-11(27-14(15,16)17)19-12(18-10)20-13(22)21-29(24,25)9-6-4-3-5-8(9)28(2)23/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyFFQPRKAPOBQOHE-UHFFFAOYSA-N
MW454.41 g/mol
LogP1.63
Rot. Bonds6

About 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea

1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea (PubChem CID 23178446) has the molecular formula C14H13F3N4O6S2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea
PubChem CID23178446
Molecular FormulaC14H13F3N4O6S2
Molecular Weight454.41 g/mol
Exact Mass454.02
IUPAC Name1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea
SMILESCOc1cc(OC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2S(C)=O)n1
InChIInChI=1S/C14H13F3N4O6S2/c1-26-10-7-11(27-14(15,16)17)19-12(18-10)20-13(22)21-29(24,25)9-6-4-3-5-8(9)28(2)23/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyFFQPRKAPOBQOHE-UHFFFAOYSA-N
XLogP1.63
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 18965830
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea?
The IUPAC name of 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea (CID 23178446) is 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea is COc1cc(OC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2S(C)=O)n1.
What is the InChIKey of 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea?
The InChIKey is FFQPRKAPOBQOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O6S2/c1-26-10-7-11(27-14(15,16)17)19-12(18-10)20-13(22)21-29(24,25)9-6-4-3-5-8(9)28(2)23/h3-7H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea?
1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea has a molecular weight of 454.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea is sourced from PubChem (CID 23178446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).