[3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate

C18H21FN4O7S — CID 67867885

IUPAC[3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)COC(C)=O)n1
InChIInChI=1S/C18H21FN4O7S/c1-11(24)30-10-13(19)8-12-6-4-5-7-14(12)31(26,27)23-18(25)22-17-20-15(28-2)9-16(21-17)29-3/h4-7,9,13H,8,10H2,1-3H3,(H2,20,21,22,23,25)
InChIKeyATZXPPZVMLQREG-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.45
Rot. Bonds9

About [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate

[3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate (PubChem CID 67867885) has the molecular formula C18H21FN4O7S and a molecular weight of 456.45 g/mol. Its IUPAC name is [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate.

Molecular Properties

Compound Name[3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate
PubChem CID67867885
Molecular FormulaC18H21FN4O7S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name[3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)COC(C)=O)n1
InChIInChI=1S/C18H21FN4O7S/c1-11(24)30-10-13(19)8-12-6-4-5-7-14(12)31(26,27)23-18(25)22-17-20-15(28-2)9-16(21-17)29-3/h4-7,9,13H,8,10H2,1-3H3,(H2,20,21,22,23,25)
InChIKeyATZXPPZVMLQREG-UHFFFAOYSA-N
XLogP1.45
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate?
The IUPAC name of [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate (CID 67867885) is [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate.
What is the SMILES notation for [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate?
The canonical SMILES for [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CC(F)COC(C)=O)n1.
What is the InChIKey of [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate?
The InChIKey is ATZXPPZVMLQREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O7S/c1-11(24)30-10-13(19)8-12-6-4-5-7-14(12)31(26,27)23-18(25)22-17-20-15(28-2)9-16(21-17)29-3/h4-7,9,13H,8,10H2,1-3H3,(H2,20,21,22,23,25).
What are the key properties of [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate?
[3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate has a molecular weight of 456.45 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2-fluoropropyl] acetate is sourced from PubChem (CID 67867885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).