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

C17H21FN4O6S — CID 67616919

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)CCO)n1
InChIInChI=1S/C17H21FN4O6S/c1-27-14-10-15(28-2)20-16(19-14)21-17(24)22-29(25,26)13-6-4-3-5-11(13)9-12(18)7-8-23/h3-6,10,12,23H,7-9H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyYCUGKIMYEYRCSQ-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.27
Rot. Bonds9

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

1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea (PubChem CID 67616919) has the molecular formula C17H21FN4O6S and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea
PubChem CID67616919
Molecular FormulaC17H21FN4O6S
Molecular Weight428.44 g/mol
Exact Mass428.12
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)CCO)n1
InChIInChI=1S/C17H21FN4O6S/c1-27-14-10-15(28-2)20-16(19-14)21-17(24)22-29(25,26)13-6-4-3-5-11(13)9-12(18)7-8-23/h3-6,10,12,23H,7-9H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyYCUGKIMYEYRCSQ-UHFFFAOYSA-N
XLogP1.27
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea (CID 67616919) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)CCO)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea?
The InChIKey is YCUGKIMYEYRCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O6S/c1-27-14-10-15(28-2)20-16(19-14)21-17(24)22-29(25,26)13-6-4-3-5-11(13)9-12(18)7-8-23/h3-6,10,12,23H,7-9H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea has a molecular weight of 428.44 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-4-hydroxybutyl)phenyl]sulfonylurea is sourced from PubChem (CID 67616919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).