1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea

C15H13F5N4O4S — CID 139185383

IUPAC1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea
SMILESCc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C)n1
InChIInChI=1S/C15H13F5N4O4S/c1-7-3-4-9(15(18,19)20)6-10(7)29(26,27)24-14(25)23-13-21-8(2)5-11(22-13)28-12(16)17/h3-6,12H,1-2H3,(H2,21,22,23,24,25)
InChIKeyRLEJVXYLDFNULU-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.22
Rot. Bonds5

About 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea

1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 139185383) has the molecular formula C15H13F5N4O4S and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID139185383
Molecular FormulaC15H13F5N4O4S
Molecular Weight440.35 g/mol
Exact Mass440.06
IUPAC Name1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea
SMILESCc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C)n1
InChIInChI=1S/C15H13F5N4O4S/c1-7-3-4-9(15(18,19)20)6-10(7)29(26,27)24-14(25)23-13-21-8(2)5-11(22-13)28-12(16)17/h3-6,12H,1-2H3,(H2,21,22,23,24,25)
InChIKeyRLEJVXYLDFNULU-UHFFFAOYSA-N
XLogP3.22
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea (CID 139185383) is 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea is Cc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C)n1.
What is the InChIKey of 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is RLEJVXYLDFNULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N4O4S/c1-7-3-4-9(15(18,19)20)6-10(7)29(26,27)24-14(25)23-13-21-8(2)5-11(22-13)28-12(16)17/h3-6,12H,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea?
1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 440.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 139185383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).