1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea

C15H16F2N4O6S — CID 18934189

IUPAC1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)C(F)F)n1
InChIInChI=1S/C15H16F2N4O6S/c1-26-10-7-11(27-2)19-14(18-10)20-15(23)21-28(24,25)9-6-4-3-5-8(9)12(22)13(16)17/h3-7,12-13,22H,1-2H3,(H2,18,19,20,21,23)
InChIKeyGVGGMOVQLFWFQB-UHFFFAOYSA-N
MW418.38 g/mol
LogP1.30
Rot. Bonds7

About 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea

1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 18934189) has the molecular formula C15H16F2N4O6S and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
PubChem CID18934189
Molecular FormulaC15H16F2N4O6S
Molecular Weight418.38 g/mol
Exact Mass418.08
IUPAC Name1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)C(F)F)n1
InChIInChI=1S/C15H16F2N4O6S/c1-26-10-7-11(27-2)19-14(18-10)20-15(23)21-28(24,25)9-6-4-3-5-8(9)12(22)13(16)17/h3-7,12-13,22H,1-2H3,(H2,18,19,20,21,23)
InChIKeyGVGGMOVQLFWFQB-UHFFFAOYSA-N
XLogP1.30
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea with MolForge

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
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
1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
CID 88620758
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
1-[4-methoxy-6-(trifluoromethoxy)pyrimidin-2-yl]-3-(2-methylsulfinylphenyl)sulfonylurea
CID 23178446
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The IUPAC name of 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea (CID 18934189) is 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The canonical SMILES for 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)C(F)F)n1.
What is the InChIKey of 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The InChIKey is GVGGMOVQLFWFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O6S/c1-26-10-7-11(27-2)19-14(18-10)20-15(23)21-28(24,25)9-6-4-3-5-8(9)12(22)13(16)17/h3-7,12-13,22H,1-2H3,(H2,18,19,20,21,23).
What are the key properties of 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 418.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 18934189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).