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

C13H14FN5O2 — CID 44565001

IUPACN-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide
SMILESCOc1ccc(F)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1
InChIInChI=1S/C13H14FN5O2/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)
InChIKeyQEHXZMJTCUTZHQ-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.95
Rot. Bonds3

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

N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide (PubChem CID 44565001) has the molecular formula C13H14FN5O2 and a molecular weight of 291.29 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide
PubChem CID44565001
Molecular FormulaC13H14FN5O2
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC NameN-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide
SMILESCOc1ccc(F)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1
InChIInChI=1S/C13H14FN5O2/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)
InChIKeyQEHXZMJTCUTZHQ-UHFFFAOYSA-N
XLogP0.95
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide (CID 44565001) is N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide is COc1ccc(F)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.
What is the InChIKey of N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide?
The InChIKey is QEHXZMJTCUTZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2/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 N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide?
N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 44565001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).