5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

C26H30N8O — CID 24783104

IUPAC5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCN1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NC#N
InChIInChI=1S/C26H30N8O/c1-26(2)9-7-17(8-10-26)21-11-18(19-14-33(3)25(30-16-28)34(4)15-19)5-6-22(21)32-24(35)23-29-13-20(12-27)31-23/h5-7,11,13,19H,8-10,14-15H2,1-4H3,(H,29,31)(H,32,35)/b30-25-
InChIKeyLTYFCBHZCORHHY-JVCXMKTPSA-N
MW470.58 g/mol
LogP3.93
Rot. Bonds4

About 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24783104) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24783104
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCN1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NC#N
InChIInChI=1S/C26H30N8O/c1-26(2)9-7-17(8-10-26)21-11-18(19-14-33(3)25(30-16-28)34(4)15-19)5-6-22(21)32-24(35)23-29-13-20(12-27)31-23/h5-7,11,13,19H,8-10,14-15H2,1-4H3,(H,29,31)(H,32,35)/b30-25-
InChIKeyLTYFCBHZCORHHY-JVCXMKTPSA-N
XLogP3.93
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (CID 24783104) is 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is CN1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NC#N.
What is the InChIKey of 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is LTYFCBHZCORHHY-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H30N8O/c1-26(2)9-7-17(8-10-26)21-11-18(19-14-33(3)25(30-16-28)34(4)15-19)5-6-22(21)32-24(35)23-29-13-20(12-27)31-23/h5-7,11,13,19H,8-10,14-15H2,1-4H3,(H,29,31)(H,32,35)/b30-25-.
What are the key properties of 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-(2-cyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24783104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).