methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate

C12H12N4O3 — CID 118419349

IUPACmethyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H12N4O3/c1-19-12(18)10-9(14-6-15-10)11(17)16-8-4-2-7(13)3-5-8/h2-6H,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyHXRZWMRUALDQDT-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.03
Rot. Bonds3

About methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 118419349) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID118419349
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Namemethyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H12N4O3/c1-19-12(18)10-9(14-6-15-10)11(17)16-8-4-2-7(13)3-5-8/h2-6H,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyHXRZWMRUALDQDT-UHFFFAOYSA-N
XLogP1.03
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 118419661
4-N,5-N-bis(4-ethoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 22331411
4-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-5-carboxamide
CID 823571
4-N-[4-[(4-methoxybenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424134
4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 959629
5-N-ethyl-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide
CID 144936571
ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate
CID 7041039
ethyl 4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
CID 46904173
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 118418950
N-(4-tert-butylphenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 110683972
4-N-[4-[(3,5-dichlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 123530024

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate (CID 118419349) is methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)cc1.
What is the InChIKey of methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is HXRZWMRUALDQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-19-12(18)10-9(14-6-15-10)11(17)16-8-4-2-7(13)3-5-8/h2-6H,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 118419349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).