6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

C28H36N11+ — CID 25375679

IUPAC6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(C[N+]2(Cc3nc(N)nc(Nc4ccccc4CC)n3)CCCC2)n1
InChIInChI=1S/C28H36N11/c1-3-19-11-5-7-13-21(19)31-27-35-23(33-25(29)37-27)17-39(15-9-10-16-39)18-24-34-26(30)38-28(36-24)32-22-14-8-6-12-20(22)4-2/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3,(H3,29,31,33,35,37)(H3,30,32,34,36,38)/q+1
InChIKeyBFCRWXUHFRUTAV-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.14
Rot. Bonds10

About 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 25375679) has the molecular formula C28H36N11+ and a molecular weight of 526.67 g/mol. Its IUPAC name is 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID25375679
Molecular FormulaC28H36N11+
Molecular Weight526.67 g/mol
Exact Mass526.31
IUPAC Name6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(C[N+]2(Cc3nc(N)nc(Nc4ccccc4CC)n3)CCCC2)n1
InChIInChI=1S/C28H36N11/c1-3-19-11-5-7-13-21(19)31-27-35-23(33-25(29)37-27)17-39(15-9-10-16-39)18-24-34-26(30)38-28(36-24)32-22-14-8-6-12-20(22)4-2/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3,(H3,29,31,33,35,37)(H3,30,32,34,36,38)/q+1
InChIKeyBFCRWXUHFRUTAV-UHFFFAOYSA-N
XLogP4.14
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-(cyclopentylsulfanylmethyl)-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 8763671
6-[[benzyl(ethyl)amino]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 27157979
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl cyclopropanecarboxylate
CID 7782044
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3,3-dimethylbutanoate
CID 7950853
2-N-(2-ethylphenyl)-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 80762007
2-N-(2-ethylphenyl)-6-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 42885236
2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-N,N-diethylacetamide
CID 55410697
2-N-(2-ethylphenyl)-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine
CID 4781340
2-N-(2-ethylphenyl)-6-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 25386698
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 7651060
1-[4-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methoxy]phenyl]propan-1-one
CID 18079129
4-acetyl-N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 18269725

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (CID 25375679) is 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(C[N+]2(Cc3nc(N)nc(Nc4ccccc4CC)n3)CCCC2)n1.
What is the InChIKey of 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BFCRWXUHFRUTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N11/c1-3-19-11-5-7-13-21(19)31-27-35-23(33-25(29)37-27)17-39(15-9-10-16-39)18-24-34-26(30)38-28(36-24)32-22-14-8-6-12-20(22)4-2/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3,(H3,29,31,33,35,37)(H3,30,32,34,36,38)/q+1.
What are the key properties of 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 526.67 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25375679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).