ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate

C12H14N5O3+ — CID 7041039

IUPACethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(N)[nH+]1
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)10-9(14-6-15-10)11(18)17-8-5-3-4-7(13)16-8/h3-6H,2H2,1H3,(H,14,15)(H3,13,16,17,18)/p+1
InChIKeyJNFCVAOQPPBTDD-UHFFFAOYSA-O
MW276.28 g/mol
LogP0.23
Rot. Bonds4

About ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate

ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 7041039) has the molecular formula C12H14N5O3+ and a molecular weight of 276.28 g/mol. Its IUPAC name is ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID7041039
Molecular FormulaC12H14N5O3+
Molecular Weight276.28 g/mol
Exact Mass276.11
IUPAC Nameethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(N)[nH+]1
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)10-9(14-6-15-10)11(18)17-8-5-3-4-7(13)16-8/h3-6H,2H2,1H3,(H,14,15)(H3,13,16,17,18)/p+1
InChIKeyJNFCVAOQPPBTDD-UHFFFAOYSA-O
XLogP0.23
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-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

ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethyl 4-benzoyl-1H-imidazole-5-carboxylate
CID 966467
methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 118419349
ethyl 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 4736523
ethyl 4-[[5-(diethylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 16746613
ethyl 4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
CID 46904173
4-N,5-N-bis(4-ethoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 22331411
ethyl 5-fluoro-1H-imidazole-4-carboxylate
CID 158522577
methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 118419661
4-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-5-carboxamide
CID 823571
ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
CID 95498236
5-N-methyl-4-N-(2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 965334

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate (CID 7041039) is ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(N)[nH+]1.
What is the InChIKey of ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is JNFCVAOQPPBTDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N5O3/c1-2-20-12(19)10-9(14-6-15-10)11(18)17-8-5-3-4-7(13)16-8/h3-6H,2H2,1H3,(H,14,15)(H3,13,16,17,18)/p+1.
What are the key properties of ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate?
ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 276.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 7041039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).