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

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Related Compounds

ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate
CID 46853533
ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
CID 15959167
ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61112295
4-amino-N-(4,6-dimethyl-2-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 114931717
ethyl 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylpyrrole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylate
CID 163403880
ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
CID 22349687
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114914536
4-amino-N-(4,6-dimethoxypyrimidin-2-yl)-1-methylpyrrole-2-carboxamide
CID 107624352
4-amino-1-methyl-N-pyrazin-2-ylpyrrole-2-carboxamide
CID 43644131
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
ethyl 4-[(4-amino-1-methylpyrrolidin-2-yl)amino]-1-methylimidazole-2-carboxylate
CID 175503020
4-amino-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 43641937

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).