2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol

C15H14N5O+ — CID 7304704

IUPAC2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol
SMILESNC1=N[C@@H](c2ccccc2O)[n+]2c([nH]c3ccccc32)N1
InChIInChI=1S/C15H13N5O/c16-14-18-13(9-5-1-4-8-12(9)21)20-11-7-3-2-6-10(11)17-15(20)19-14/h1-8,13H,(H4,16,17,18,19,21)/p+1/t13-/m1/s1
InChIKeyYTTXYEKREZVYKC-CYBMUJFWSA-O
MW280.31 g/mol
LogP1.45
Rot. Bonds1

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

2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol (PubChem CID 7304704) has the molecular formula C15H14N5O+ and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol.

Molecular Properties

Compound Name2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol
PubChem CID7304704
Molecular FormulaC15H14N5O+
Molecular Weight280.31 g/mol
Exact Mass280.12
IUPAC Name2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol
SMILESNC1=N[C@@H](c2ccccc2O)[n+]2c([nH]c3ccccc32)N1
InChIInChI=1S/C15H13N5O/c16-14-18-13(9-5-1-4-8-12(9)21)20-11-7-3-2-6-10(11)17-15(20)19-14/h1-8,13H,(H4,16,17,18,19,21)/p+1/t13-/m1/s1
InChIKeyYTTXYEKREZVYKC-CYBMUJFWSA-O
XLogP1.45
TPSA90.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 7326909
(4R)-4-(2-chlorophenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 6956301
(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 7341679
(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 2366893
(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
3-amino-1-(2-hydroxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]quinazolin-6-one
CID 17337122
2-(2,3-dibromocyclopropyl)phenol
CID 21403439
3-iodo-1H-benzimidazol-3-ium-2-ol
CID 148973640
2-(2,3-dichlorocyclopropyl)phenol
CID 69048040
2-[3-(2-hydroxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]phenol
CID 752691
nickel;2-(oxaziridin-3-yl)phenol
CID 174498524
2-(2-amino-2-cyclopentylcyclopropyl)phenol
CID 84683055

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol?
The IUPAC name of 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol (CID 7304704) is 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol.
What is the SMILES notation for 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol?
The canonical SMILES for 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol is NC1=N[C@@H](c2ccccc2O)[n+]2c([nH]c3ccccc32)N1.
What is the InChIKey of 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol?
The InChIKey is YTTXYEKREZVYKC-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H13N5O/c16-14-18-13(9-5-1-4-8-12(9)21)20-11-7-3-2-6-10(11)17-15(20)19-14/h1-8,13H,(H4,16,17,18,19,21)/p+1/t13-/m1/s1.
What are the key properties of 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol?
2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol has a molecular weight of 280.31 g/mol, XLogP of 1.45, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol is sourced from PubChem (CID 7304704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).