6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine

C19H27N9 — CID 143193135

IUPAC6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine
SMILESCN.NCCNc1nc(NC2=CC=CCC=C2)nc(Nc2cccc(N)c2)n1
InChIInChI=1S/C18H22N8.CH5N/c19-10-11-21-16-24-17(22-14-7-3-1-2-4-8-14)26-18(25-16)23-15-9-5-6-13(20)12-15;1-2/h1,3-9,12H,2,10-11,19-20H2,(H3,21,22,23,24,25,26);2H2,1H3
InChIKeyXUMGCQNXZDLXAE-UHFFFAOYSA-N
MW381.49 g/mol
LogP1.95
Rot. Bonds7

About 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine

6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine (PubChem CID 143193135) has the molecular formula C19H27N9 and a molecular weight of 381.49 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine.

Molecular Properties

Compound Name6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine
PubChem CID143193135
Molecular FormulaC19H27N9
Molecular Weight381.49 g/mol
Exact Mass381.24
IUPAC Name6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine
SMILESCN.NCCNc1nc(NC2=CC=CCC=C2)nc(Nc2cccc(N)c2)n1
InChIInChI=1S/C18H22N8.CH5N/c19-10-11-21-16-24-17(22-14-7-3-1-2-4-8-14)26-18(25-16)23-15-9-5-6-13(20)12-15;1-2/h1,3-9,12H,2,10-11,19-20H2,(H3,21,22,23,24,25,26);2H2,1H3
InChIKeyXUMGCQNXZDLXAE-UHFFFAOYSA-N
XLogP1.95
TPSA152.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 51.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine?
The IUPAC name of 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine (CID 143193135) is 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine.
What is the SMILES notation for 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine?
The canonical SMILES for 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine is CN.NCCNc1nc(NC2=CC=CCC=C2)nc(Nc2cccc(N)c2)n1.
What is the InChIKey of 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine?
The InChIKey is XUMGCQNXZDLXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8.CH5N/c19-10-11-21-16-24-17(22-14-7-3-1-2-4-8-14)26-18(25-16)23-15-9-5-6-13(20)12-15;1-2/h1,3-9,12H,2,10-11,19-20H2,(H3,21,22,23,24,25,26);2H2,1H3.
What are the key properties of 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine?
6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine has a molecular weight of 381.49 g/mol, XLogP of 1.95, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine is sourced from PubChem (CID 143193135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).