methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate

C16H16N4O7S — CID 22164286

IUPACmethyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1C(NC(=O)Nc1nc(OC)cc(OC)n1)=S(=O)=O
InChIInChI=1S/C16H16N4O7S/c1-25-11-8-12(26-2)18-15(17-11)20-16(22)19-13(28(23)24)9-6-4-5-7-10(9)14(21)27-3/h4-8H,1-3H3,(H2,17,18,19,20,22)
InChIKeyADFKTMIMXCAYJF-UHFFFAOYSA-N
MW408.39 g/mol
LogP0.46
Rot. Bonds5

About methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate

methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate (PubChem CID 22164286) has the molecular formula C16H16N4O7S and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate
PubChem CID22164286
Molecular FormulaC16H16N4O7S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Namemethyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1C(NC(=O)Nc1nc(OC)cc(OC)n1)=S(=O)=O
InChIInChI=1S/C16H16N4O7S/c1-25-11-8-12(26-2)18-15(17-11)20-16(22)19-13(28(23)24)9-6-4-5-7-10(9)14(21)27-3/h4-8H,1-3H3,(H2,17,18,19,20,22)
InChIKeyADFKTMIMXCAYJF-UHFFFAOYSA-N
XLogP0.46
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate (CID 22164286) is methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate is COC(=O)c1ccccc1C(NC(=O)Nc1nc(OC)cc(OC)n1)=S(=O)=O.
What is the InChIKey of methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate?
The InChIKey is ADFKTMIMXCAYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O7S/c1-25-11-8-12(26-2)18-15(17-11)20-16(22)19-13(28(23)24)9-6-4-5-7-10(9)14(21)27-3/h4-8H,1-3H3,(H2,17,18,19,20,22).
What are the key properties of methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate?
methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate has a molecular weight of 408.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoate is sourced from PubChem (CID 22164286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).