methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate

C16H15N5O2 — CID 168546543

IUPACmethyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C)c(C)cc2[nH]cnc12
InChIInChI=1S/C16H15N5O2/c1-8-4-11-13(20-7-19-11)14(9(8)2)21-6-10(5-17)12(18)15(21)16(22)23-3/h4,6-7H,18H2,1-3H3,(H,19,20)
InChIKeyYMLIYBHHTJSYNC-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.21
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate (PubChem CID 168546543) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate
PubChem CID168546543
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Namemethyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C)c(C)cc2[nH]cnc12
InChIInChI=1S/C16H15N5O2/c1-8-4-11-13(20-7-19-11)14(9(8)2)21-6-10(5-17)12(18)15(21)16(22)23-3/h4,6-7H,18H2,1-3H3,(H,19,20)
InChIKeyYMLIYBHHTJSYNC-UHFFFAOYSA-N
XLogP2.21
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate
CID 168548111
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate (CID 168546543) is methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(C)c(C)cc2[nH]cnc12.
What is the InChIKey of methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate?
The InChIKey is YMLIYBHHTJSYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-8-4-11-13(20-7-19-11)14(9(8)2)21-6-10(5-17)12(18)15(21)16(22)23-3/h4,6-7H,18H2,1-3H3,(H,19,20).
What are the key properties of methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).