methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride

C13H15ClN4O3 — CID 135351170

IUPACmethyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)c2nc(N)cn2C)cc1.Cl
InChIInChI=1S/C13H14N4O3.ClH/c1-17-7-10(14)16-11(17)12(18)15-9-5-3-8(4-6-9)13(19)20-2;/h3-7H,14H2,1-2H3,(H,15,18);1H
InChIKeyHNASKLXPHCLPHF-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.46
Rot. Bonds3

About methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride

methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride (PubChem CID 135351170) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride
PubChem CID135351170
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)c2nc(N)cn2C)cc1.Cl
InChIInChI=1S/C13H14N4O3.ClH/c1-17-7-10(14)16-11(17)12(18)15-9-5-3-8(4-6-9)13(19)20-2;/h3-7H,14H2,1-2H3,(H,15,18);1H
InChIKeyHNASKLXPHCLPHF-UHFFFAOYSA-N
XLogP1.46
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61117355
N-(4-aminophenyl)-1,4-dimethylimidazole-2-carboxamide
CID 158458619
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate
CID 118069032
methyl 4-[(5-aminofuran-2-carbonyl)amino]benzoate
CID 82344340
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride (CID 135351170) is methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride is COC(=O)c1ccc(NC(=O)c2nc(N)cn2C)cc1.Cl.
What is the InChIKey of methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride?
The InChIKey is HNASKLXPHCLPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3.ClH/c1-17-7-10(14)16-11(17)12(18)15-9-5-3-8(4-6-9)13(19)20-2;/h3-7H,14H2,1-2H3,(H,15,18);1H.
What are the key properties of methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride?
methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride has a molecular weight of 310.74 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-1-methylimidazole-2-carbonyl)amino]benzoate;hydrochloride is sourced from PubChem (CID 135351170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).