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

C14H13F3N4O4S — CID 1267014

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N4O4S/c1-8-7-9(2)19-12(18-8)20-13(22)21-26(23,24)11-5-3-10(4-6-11)25-14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyRIIYMDCLJTUIHW-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.50
Rot. Bonds4

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

1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (PubChem CID 1267014) has the molecular formula C14H13F3N4O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
PubChem CID1267014
Molecular FormulaC14H13F3N4O4S
Molecular Weight390.34 g/mol
Exact Mass390.06
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N4O4S/c1-8-7-9(2)19-12(18-8)20-13(22)21-26(23,24)11-5-3-10(4-6-11)25-14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22)
InChIKeyRIIYMDCLJTUIHW-UHFFFAOYSA-N
XLogP2.50
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (CID 1267014) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The InChIKey is RIIYMDCLJTUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S/c1-8-7-9(2)19-12(18-8)20-13(22)21-26(23,24)11-5-3-10(4-6-11)25-14(15,16)17/h3-7H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea has a molecular weight of 390.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]sulfonylurea is sourced from PubChem (CID 1267014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).