methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate

C19H18N6O4S — CID 168548714

IUPACmethyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIInChI=1S/C19H18N6O4S/c1-11-8-16(23-12(2)22-11)24-30(27,28)15-6-4-14(5-7-15)25-10-13(9-20)17(21)18(25)19(26)29-3/h4-8,10H,21H2,1-3H3,(H,22,23,24)
InChIKeyASBWPWOANQHQOV-UHFFFAOYSA-N
MW426.46 g/mol
LogP1.93
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168548714) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID168548714
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIInChI=1S/C19H18N6O4S/c1-11-8-16(23-12(2)22-11)24-30(27,28)15-6-4-14(5-7-15)25-10-13(9-20)17(21)18(25)19(26)29-3/h4-8,10H,21H2,1-3H3,(H,22,23,24)
InChIKeyASBWPWOANQHQOV-UHFFFAOYSA-N
XLogP1.93
TPSA152.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate (CID 168548714) is methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is ASBWPWOANQHQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-11-8-16(23-12(2)22-11)24-30(27,28)15-6-4-14(5-7-15)25-10-13(9-20)17(21)18(25)19(26)29-3/h4-8,10H,21H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 426.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).