ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate

C12H18N4O7S — CID 14517423

IUPACethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C12H18N4O7S/c1-5-23-10(17)7(2)24(19,20)16-12(18)15-11-13-8(21-3)6-9(14-11)22-4/h6-7H,5H2,1-4H3,(H2,13,14,15,16,18)
InChIKeyIFDDRQTZSKJFKX-UHFFFAOYSA-N
MW362.36 g/mol
LogP-0.10
Rot. Bonds7

About ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate

ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate (PubChem CID 14517423) has the molecular formula C12H18N4O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate
PubChem CID14517423
Molecular FormulaC12H18N4O7S
Molecular Weight362.36 g/mol
Exact Mass362.09
IUPAC Nameethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C12H18N4O7S/c1-5-23-10(17)7(2)24(19,20)16-12(18)15-11-13-8(21-3)6-9(14-11)22-4/h6-7H,5H2,1-4H3,(H2,13,14,15,16,18)
InChIKeyIFDDRQTZSKJFKX-UHFFFAOYSA-N
XLogP-0.10
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate?
The IUPAC name of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate (CID 14517423) is ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate.
What is the SMILES notation for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate?
The canonical SMILES for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate is CCOC(=O)C(C)S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate?
The InChIKey is IFDDRQTZSKJFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O7S/c1-5-23-10(17)7(2)24(19,20)16-12(18)15-11-13-8(21-3)6-9(14-11)22-4/h6-7H,5H2,1-4H3,(H2,13,14,15,16,18).
What are the key properties of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate?
ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate has a molecular weight of 362.36 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]propanoate is sourced from PubChem (CID 14517423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).