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

C15H22FN5O8S2 — CID 44565000

IUPACN-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1ccc(F)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C13H14FN5O2.2CH4O3S/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)
InChIKeyPNYVMDZJDWBYDM-UHFFFAOYSA-N
MW483.50 g/mol
LogP-0.05
Rot. Bonds3

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

N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 44565000) has the molecular formula C15H22FN5O8S2 and a molecular weight of 483.50 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID44565000
Molecular FormulaC15H22FN5O8S2
Molecular Weight483.50 g/mol
Exact Mass483.09
IUPAC NameN-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1ccc(F)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C13H14FN5O2.2CH4O3S/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)
InChIKeyPNYVMDZJDWBYDM-UHFFFAOYSA-N
XLogP-0.05
TPSA228.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 5-0.05
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 44565000) is N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is COc1ccc(F)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 N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is PNYVMDZJDWBYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2.2CH4O3S/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 N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 483.50 g/mol, XLogP of -0.05, 3 rotatable bonds, 5 hydrogen bond donors, and 7 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;methanesulfonic acid is sourced from PubChem (CID 44565000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).