1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea

C14H13F3N4O6S — CID 1262951

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N4O6S/c1-25-10-7-11(26-2)19-12(18-10)20-13(22)21-28(23,24)9-5-3-8(4-6-9)27-14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyHMYJPGYMIBEFAA-UHFFFAOYSA-N
MW422.34 g/mol
LogP1.90
Rot. Bonds6

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (PubChem CID 1262951) has the molecular formula C14H13F3N4O6S and a molecular weight of 422.34 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
PubChem CID1262951
Molecular FormulaC14H13F3N4O6S
Molecular Weight422.34 g/mol
Exact Mass422.05
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N4O6S/c1-25-10-7-11(26-2)19-12(18-10)20-13(22)21-28(23,24)9-5-3-8(4-6-9)27-14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyHMYJPGYMIBEFAA-UHFFFAOYSA-N
XLogP1.90
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester
CID 10945667
1-[2-(2-Fluoroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 172055187
N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-4-fluorobenzenesulfonamide
CID 3610454
N-(2-((6-(dimethylamino)-2-methylpyrimidin-4-yl)amino)ethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 45502741
1-[2-(3-Fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 175670622
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
N-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methoxybenzenesulfonamido)benzene-1-sulfonamide
CID 16276871
1-(4,6-Dimethoxypyrimidin-2-yl)-3-(2-ethoxyphenyl)sulfonylurea
CID 22713103
N-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 1267014
N-(6-methoxypyrimidin-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71795764
N-(6-ethoxypyrimidin-4-yl)-3-fluoro-4-methoxybenzenesulfonamide
CID 71795786
2,2,2-Trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzenesulfonate
CID 12819686

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (CID 1262951) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The InChIKey is HMYJPGYMIBEFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O6S/c1-25-10-7-11(26-2)19-12(18-10)20-13(22)21-28(23,24)9-5-3-8(4-6-9)27-14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea has a molecular weight of 422.34 g/mol, XLogP of 1.90, 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-[4-(trifluoromethoxy)phenyl]sulfonylurea is sourced from PubChem (CID 1262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).