methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate

C15H16BrN3O5S — CID 3128119

IUPACmethyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate
SMILESCOC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16BrN3O5S/c1-10-13(16)14(24-3)18-15(17-10)19(9-12(20)23-2)25(21,22)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyPYVMLRADOBITNR-UHFFFAOYSA-N
MW430.28 g/mol
LogP1.92
Rot. Bonds6

About methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate

methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate (PubChem CID 3128119) has the molecular formula C15H16BrN3O5S and a molecular weight of 430.28 g/mol. Its IUPAC name is methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate
PubChem CID3128119
Molecular FormulaC15H16BrN3O5S
Molecular Weight430.28 g/mol
Exact Mass429.00
IUPAC Namemethyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate
SMILESCOC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16BrN3O5S/c1-10-13(16)14(24-3)18-15(17-10)19(9-12(20)23-2)25(21,22)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyPYVMLRADOBITNR-UHFFFAOYSA-N
XLogP1.92
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate?
The IUPAC name of methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate (CID 3128119) is methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate is COC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate?
The InChIKey is PYVMLRADOBITNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O5S/c1-10-13(16)14(24-3)18-15(17-10)19(9-12(20)23-2)25(21,22)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate?
methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate has a molecular weight of 430.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 3128119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).