(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine

C15H13ClN5+ — CID 6956301

IUPAC(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESNC1=N[C@@H](c2ccccc2Cl)[n+]2c([nH]c3ccccc32)N1
InChIInChI=1S/C15H12ClN5/c16-10-6-2-1-5-9(10)13-19-14(17)20-15-18-11-7-3-4-8-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+1/t13-/m1/s1
InChIKeyURWIOPDOCKHPTA-CYBMUJFWSA-O
MW298.76 g/mol
LogP2.40
Rot. Bonds1

About (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine

(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (PubChem CID 6956301) has the molecular formula C15H13ClN5+ and a molecular weight of 298.76 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.

Molecular Properties

Compound Name(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
PubChem CID6956301
Molecular FormulaC15H13ClN5+
Molecular Weight298.76 g/mol
Exact Mass298.09
IUPAC Name(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESNC1=N[C@@H](c2ccccc2Cl)[n+]2c([nH]c3ccccc32)N1
InChIInChI=1S/C15H12ClN5/c16-10-6-2-1-5-9(10)13-19-14(17)20-15-18-11-7-3-4-8-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+1/t13-/m1/s1
InChIKeyURWIOPDOCKHPTA-CYBMUJFWSA-O
XLogP2.40
TPSA70.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol
CID 7304704
(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 7341679
(1R)-3-amino-1-(4-propan-2-ylphenyl)-4,5-dihydro-1H-[1,3,5]triazino[1,2-a]quinazolin-11-ium-6-one
CID 7646197
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
4-(2-chlorophenyl)-6-thiophen-2-yl-1,4,5,6-tetrahydropyrimidin-2-amine
CID 178188492
ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 164816655
azane;1,2-dichlorobenzene
CID 70584322
7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
CID 51347816
4-(2-chlorophenyl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one
CID 82998694
2-(2-chlorophenyl)-4,5-diphenyl-2H-imidazole
CID 58599119
2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
CID 5072325

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The IUPAC name of (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (CID 6956301) is (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.
What is the SMILES notation for (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The canonical SMILES for (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is NC1=N[C@@H](c2ccccc2Cl)[n+]2c([nH]c3ccccc32)N1.
What is the InChIKey of (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The InChIKey is URWIOPDOCKHPTA-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H12ClN5/c16-10-6-2-1-5-9(10)13-19-14(17)20-15-18-11-7-3-4-8-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+1/t13-/m1/s1.
What are the key properties of (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine has a molecular weight of 298.76 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is sourced from PubChem (CID 6956301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).