ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate

C13H17N5O3 — CID 59799146

IUPACethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc(N)cn2C)cn1C
InChIInChI=1S/C13H17N5O3/c1-4-21-13(20)11-15-10(7-18(11)3)16-12(19)9-5-8(14)6-17(9)2/h5-7H,4,14H2,1-3H3,(H,16,19)
InChIKeyRKHQZBNJIISHOD-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.77
Rot. Bonds4

About ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate

ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate (PubChem CID 59799146) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate
PubChem CID59799146
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Nameethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc(N)cn2C)cn1C
InChIInChI=1S/C13H17N5O3/c1-4-21-13(20)11-15-10(7-18(11)3)16-12(19)9-5-8(14)6-17(9)2/h5-7H,4,14H2,1-3H3,(H,16,19)
InChIKeyRKHQZBNJIISHOD-UHFFFAOYSA-N
XLogP0.77
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate (CID 59799146) is ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2cc(N)cn2C)cn1C.
What is the InChIKey of ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate?
The InChIKey is RKHQZBNJIISHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-4-21-13(20)11-15-10(7-18(11)3)16-12(19)9-5-8(14)6-17(9)2/h5-7H,4,14H2,1-3H3,(H,16,19).
What are the key properties of ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate?
ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 59799146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).