[4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate

C19H12F2N6O3S — CID 118211464

IUPAC[4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate
SMILESN#Cc1cnc(Cn2cnc3cc(F)c(F)cc32)nc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C19H12F2N6O3S/c20-14-5-16-17(6-15(14)21)27(10-25-16)9-18-24-8-12(7-22)19(26-18)11-1-3-13(4-2-11)30-31(23,28)29/h1-6,8,10H,9H2,(H2,23,28,29)
InChIKeyUCABAXOYQKUHCL-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.27
Rot. Bonds5

About [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate

[4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate (PubChem CID 118211464) has the molecular formula C19H12F2N6O3S and a molecular weight of 442.41 g/mol. Its IUPAC name is [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate
PubChem CID118211464
Molecular FormulaC19H12F2N6O3S
Molecular Weight442.41 g/mol
Exact Mass442.07
IUPAC Name[4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate
SMILESN#Cc1cnc(Cn2cnc3cc(F)c(F)cc32)nc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C19H12F2N6O3S/c20-14-5-16-17(6-15(14)21)27(10-25-16)9-18-24-8-12(7-22)19(26-18)11-1-3-13(4-2-11)30-31(23,28)29/h1-6,8,10H,9H2,(H2,23,28,29)
InChIKeyUCABAXOYQKUHCL-UHFFFAOYSA-N
XLogP2.27
TPSA136.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate?
The IUPAC name of [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate (CID 118211464) is [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate?
The canonical SMILES for [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate is N#Cc1cnc(Cn2cnc3cc(F)c(F)cc32)nc1-c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate?
The InChIKey is UCABAXOYQKUHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6O3S/c20-14-5-16-17(6-15(14)21)27(10-25-16)9-18-24-8-12(7-22)19(26-18)11-1-3-13(4-2-11)30-31(23,28)29/h1-6,8,10H,9H2,(H2,23,28,29).
What are the key properties of [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate?
[4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate has a molecular weight of 442.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate is sourced from PubChem (CID 118211464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).