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

C13H11IN5O+ — CID 7341679

IUPAC(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESNC1=N[C@@H](c2ccc(I)o2)[n+]2c([nH]c3ccccc32)N1
InChIInChI=1S/C13H10IN5O/c14-10-6-5-9(20-10)11-17-12(15)18-13-16-7-3-1-2-4-8(7)19(11)13/h1-6,11H,(H3,15,16,17,18)/p+1/t11-/m1/s1
InChIKeyBUBVGTWAZMDGTG-LLVKDONJSA-O
MW380.17 g/mol
LogP1.94
Rot. Bonds1

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

(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (PubChem CID 7341679) has the molecular formula C13H11IN5O+ and a molecular weight of 380.17 g/mol. Its IUPAC name is (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.

Molecular Properties

Compound Name(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
PubChem CID7341679
Molecular FormulaC13H11IN5O+
Molecular Weight380.17 g/mol
Exact Mass380.00
IUPAC Name(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESNC1=N[C@@H](c2ccc(I)o2)[n+]2c([nH]c3ccccc32)N1
InChIInChI=1S/C13H10IN5O/c14-10-6-5-9(20-10)11-17-12(15)18-13-16-7-3-1-2-4-8(7)19(11)13/h1-6,11H,(H3,15,16,17,18)/p+1/t11-/m1/s1
InChIKeyBUBVGTWAZMDGTG-LLVKDONJSA-O
XLogP1.94
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.17
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(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-(3-methylthiophen-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 2028427
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
(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
2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride
CID 68629266
(E)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-iodofuran-2-yl)prop-2-en-1-one
CID 75365103
3-iodo-1H-benzimidazol-3-ium-2-ol
CID 148973640
3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium
CID 59814073
12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one
CID 4117632

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The IUPAC name of (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (CID 7341679) is (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.
What is the SMILES notation for (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The canonical SMILES for (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is NC1=N[C@@H](c2ccc(I)o2)[n+]2c([nH]c3ccccc32)N1.
What is the InChIKey of (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The InChIKey is BUBVGTWAZMDGTG-LLVKDONJSA-O. The full InChI is InChI=1S/C13H10IN5O/c14-10-6-5-9(20-10)11-17-12(15)18-13-16-7-3-1-2-4-8(7)19(11)13/h1-6,11H,(H3,15,16,17,18)/p+1/t11-/m1/s1.
What are the key properties of (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
(4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine has a molecular weight of 380.17 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-iodofuran-2-yl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is sourced from PubChem (CID 7341679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).