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

C16H16N5+ — CID 7326909

IUPAC(4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESCc1ccccc1[C@H]1N=C(N)Nc2[nH]c3ccccc3[n+]21
InChIInChI=1S/C16H15N5/c1-10-6-2-3-7-11(10)14-19-15(17)20-16-18-12-8-4-5-9-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/p+1/t14-/m0/s1
InChIKeyUWJMWQSMLMAMEF-AWEZNQCLSA-O
MW278.34 g/mol
LogP2.05
Rot. Bonds1

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

(4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (PubChem CID 7326909) has the molecular formula C16H16N5+ and a molecular weight of 278.34 g/mol. Its IUPAC name is (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.

Molecular Properties

Compound Name(4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
PubChem CID7326909
Molecular FormulaC16H16N5+
Molecular Weight278.34 g/mol
Exact Mass278.14
IUPAC Name(4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESCc1ccccc1[C@H]1N=C(N)Nc2[nH]c3ccccc3[n+]21
InChIInChI=1S/C16H15N5/c1-10-6-2-3-7-11(10)14-19-15(17)20-16-18-12-8-4-5-9-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/p+1/t14-/m0/s1
InChIKeyUWJMWQSMLMAMEF-AWEZNQCLSA-O
XLogP2.05
TPSA70.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(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
2-ethyl-3-(2-methylphenyl)aziridine
CID 123378717
(3R)-3-(2-methylphenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine
CID 886630
5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
4-(2-methylphenyl)-4H-1,3-thiazin-2-amine
CID 86129491
13-(2-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952927
4-amino-5-(2-methylphenyl)-1,5-dihydroimidazol-2-one
CID 79960820
[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4247359

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The IUPAC name of (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (CID 7326909) is (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.
What is the SMILES notation for (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The canonical SMILES for (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is Cc1ccccc1[C@H]1N=C(N)Nc2[nH]c3ccccc3[n+]21.
What is the InChIKey of (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The InChIKey is UWJMWQSMLMAMEF-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H15N5/c1-10-6-2-3-7-11(10)14-19-15(17)20-16-18-12-8-4-5-9-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/p+1/t14-/m0/s1.
What are the key properties of (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
(4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine has a molecular weight of 278.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is sourced from PubChem (CID 7326909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).