1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide

C13H14ClN5O — CID 51346899

IUPAC1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5O/c1-8-11(12(20)18-13(15)16)17-7-19(8)6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3,(H4,15,16,18,20)
InChIKeyMBFRJCJPZMFFMU-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.31
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide (PubChem CID 51346899) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide
PubChem CID51346899
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5O/c1-8-11(12(20)18-13(15)16)17-7-19(8)6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3,(H4,15,16,18,20)
InChIKeyMBFRJCJPZMFFMU-UHFFFAOYSA-N
XLogP1.31
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.31
H-Bond Donors ≤ 52
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

8-bromo-7-(4-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 1108925
Fenprinast
CID 53669
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
CID 112499930
1-(2,4-Dichloro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
CID 681798
6-(2,4-dichlorophenyl)-1-methyl-7H-imidazo[1,5-a]pyrazin-8-one
CID 2821943
7-benzyl-2-(methylamino)-3H-purin-6-one
CID 135412450
7-[(4-Chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione
CID 796599
7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 706880
2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
CID 135443327
N(2)-(3,4-dichlorobenzyl)guanine
CID 135625355
5-Amino-2-methyl-1-(2-phenylethyl)-1H-imidazole-4-carboxamide
CID 579689
1H-Purine-2,6-dione, 3,7-dihydro-7-((4-chlorophenyl)methyl)-1-methyl-3-(2-methylpropyl)-
CID 3041754

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide (CID 51346899) is 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide is Cc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide?
The InChIKey is MBFRJCJPZMFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-8-11(12(20)18-13(15)16)17-7-19(8)6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3,(H4,15,16,18,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide has a molecular weight of 291.74 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 51346899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).