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

C13H14ClN5O2 — CID 24905408

IUPAC2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1
InChIInChI=1S/C13H14ClN5O2/c1-6-10(12(20)19-13(15)16)18-11(17-6)8-5-7(14)3-4-9(8)21-2/h3-5H,1-2H3,(H,17,18)(H4,15,16,19,20)
InChIKeyXETKAOQHNGPXFU-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.46
Rot. Bonds3

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

2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide (PubChem CID 24905408) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide
PubChem CID24905408
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1
InChIInChI=1S/C13H14ClN5O2/c1-6-10(12(20)19-13(15)16)18-11(17-6)8-5-7(14)3-4-9(8)21-2/h3-5H,1-2H3,(H,17,18)(H4,15,16,19,20)
InChIKeyXETKAOQHNGPXFU-UHFFFAOYSA-N
XLogP1.46
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 24905407
N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 44565000
8-(4-Chloro-2-methoxy-phenyl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 44284710
N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 25011798
2-amino-8-(2-methoxyphenyl)-6,9-dihydro-1H-purin-6-one
CID 136243300
N-[8-(2-methoxyphenyl)-6-oxo-1,7-dihydropurin-2-yl]acetamide
CID 136961365
N-(diaminomethylene)-2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide dimethanesulfonate
CID 25011777
N-(diaminomethylene)-2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide dimethanesulfonate
CID 25011779
N-(diaminomethylene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide dimethanesulfonate
CID 25011781
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
2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1H-imidazole-5-carboxamide
CID 59587669

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide (CID 24905408) is 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide is COc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
The InChIKey is XETKAOQHNGPXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-6-10(12(20)19-13(15)16)18-11(17-6)8-5-7(14)3-4-9(8)21-2/h3-5H,1-2H3,(H,17,18)(H4,15,16,19,20).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
2-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide has a molecular weight of 307.74 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 24905408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).