2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

C15H22ClN5O8S2 — CID 24905407

IUPAC2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C13H14ClN5O2.2CH4O3S/c1-6-10(12(20)19-13(15)16)18-11(17-6)8-5-7(14)3-4-9(8)21-2;2*1-5(2,3)4/h3-5H,1-2H3,(H,17,18)(H4,15,16,19,20);2*1H3,(H,2,3,4)
InChIKeyQGZMEJMSTFJIOM-UHFFFAOYSA-N
MW499.96 g/mol
LogP0.47
Rot. Bonds3

About 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 24905407) has the molecular formula C15H22ClN5O8S2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID24905407
Molecular FormulaC15H22ClN5O8S2
Molecular Weight499.96 g/mol
Exact Mass499.06
IUPAC Name2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C13H14ClN5O2.2CH4O3S/c1-6-10(12(20)19-13(15)16)18-11(17-6)8-5-7(14)3-4-9(8)21-2;2*1-5(2,3)4/h3-5H,1-2H3,(H,17,18)(H4,15,16,19,20);2*1H3,(H,2,3,4)
InChIKeyQGZMEJMSTFJIOM-UHFFFAOYSA-N
XLogP0.47
TPSA228.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 44565000
N-(diaminomethylidene)-2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 25011778
N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 25011798
N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 44564851
N-(diaminomethylidene)-2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 25011776
N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 25011780
2-(2-ethoxyphenyl)-5-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]-1H-imidazole-4-carboxamide
CID 177643997
2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylene)-5-methyl-1H-imidazole-4-carboxamide dimethanesulfonate
CID 24905408
N-(diaminomethylene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide dimethanesulfonate
CID 25011799
N-(diaminomethylene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide dimethanesulfonate
CID 44565001
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 130437700
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2,4-difluorophenyl)-5-ethyl-1H-imidazole-4-carboxamide
CID 155116079

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 24905407) is 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is COc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is QGZMEJMSTFJIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2.2CH4O3S/c1-6-10(12(20)19-13(15)16)18-11(17-6)8-5-7(14)3-4-9(8)21-2;2*1-5(2,3)4/h3-5H,1-2H3,(H,17,18)(H4,15,16,19,20);2*1H3,(H,2,3,4).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 499.96 g/mol, XLogP of 0.47, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 24905407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).