1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea

C14H14F3N5O5S — CID 22118239

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2CC(F)(F)F)n1
InChIInChI=1S/C14H14F3N5O5S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-28(24,25)11-8(4-3-5-18-11)7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyLRJJUEIXRIDOSR-UHFFFAOYSA-N
MW421.36 g/mol
LogP1.50
Rot. Bonds6

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea (PubChem CID 22118239) has the molecular formula C14H14F3N5O5S and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
PubChem CID22118239
Molecular FormulaC14H14F3N5O5S
Molecular Weight421.36 g/mol
Exact Mass421.07
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2CC(F)(F)F)n1
InChIInChI=1S/C14H14F3N5O5S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-28(24,25)11-8(4-3-5-18-11)7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyLRJJUEIXRIDOSR-UHFFFAOYSA-N
XLogP1.50
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea with MolForge

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67617129
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-[ethyl(methylsulfonyl)amino]-2-pyridinyl]sulfonyl]urea
CID 19977699
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377403
1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 51030996
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 21466994
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea (CID 22118239) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2CC(F)(F)F)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea?
The InChIKey is LRJJUEIXRIDOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O5S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-28(24,25)11-8(4-3-5-18-11)7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea has a molecular weight of 421.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 22118239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).