4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol

C16H15BrN5O2+ — CID 2311079

IUPAC4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol
SMILESCOc1cc([C@@H]2N=C(N)Nc3[nH]c4ccccc4[n+]32)cc(Br)c1O
InChIInChI=1S/C16H14BrN5O2/c1-24-12-7-8(6-9(17)13(12)23)14-20-15(18)21-16-19-10-4-2-3-5-11(10)22(14)16/h2-7,14H,1H3,(H4,18,19,20,21,23)/p+1/t14-/m1/s1
InChIKeyUSVSWUXCYNROOJ-CQSZACIVSA-O
MW389.23 g/mol
LogP2.22
Rot. Bonds2

About 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol

4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol (PubChem CID 2311079) has the molecular formula C16H15BrN5O2+ and a molecular weight of 389.23 g/mol. Its IUPAC name is 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol
PubChem CID2311079
Molecular FormulaC16H15BrN5O2+
Molecular Weight389.23 g/mol
Exact Mass388.04
IUPAC Name4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol
SMILESCOc1cc([C@@H]2N=C(N)Nc3[nH]c4ccccc4[n+]32)cc(Br)c1O
InChIInChI=1S/C16H14BrN5O2/c1-24-12-7-8(6-9(17)13(12)23)14-20-15(18)21-16-19-10-4-2-3-5-11(10)22(14)16/h2-7,14H,1H3,(H4,18,19,20,21,23)/p+1/t14-/m1/s1
InChIKeyUSVSWUXCYNROOJ-CQSZACIVSA-O
XLogP2.22
TPSA99.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol (CID 2311079) is 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol is COc1cc([C@@H]2N=C(N)Nc3[nH]c4ccccc4[n+]32)cc(Br)c1O.
What is the InChIKey of 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol?
The InChIKey is USVSWUXCYNROOJ-CQSZACIVSA-O. The full InChI is InChI=1S/C16H14BrN5O2/c1-24-12-7-8(6-9(17)13(12)23)14-20-15(18)21-16-19-10-4-2-3-5-11(10)22(14)16/h2-7,14H,1H3,(H4,18,19,20,21,23)/p+1/t14-/m1/s1.
What are the key properties of 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol?
4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol has a molecular weight of 389.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 2311079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).