6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine

C22H28N8O2 — CID 136642529

IUPAC6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine
SMILESCCCN(CCC)c1nc(N/N=C/c2c[nH]c3ccccc23)nc(OCC2=NCCO2)n1
InChIInChI=1S/C22H28N8O2/c1-3-10-30(11-4-2)21-26-20(27-22(28-21)32-15-19-23-9-12-31-19)29-25-14-16-13-24-18-8-6-5-7-17(16)18/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,26,27,28,29)/b25-14+
InChIKeyOXCJZNDZJGUFAD-AFUMVMLFSA-N
MW436.52 g/mol
LogP3.23
Rot. Bonds11

About 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine

6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine (PubChem CID 136642529) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine
PubChem CID136642529
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine
SMILESCCCN(CCC)c1nc(N/N=C/c2c[nH]c3ccccc23)nc(OCC2=NCCO2)n1
InChIInChI=1S/C22H28N8O2/c1-3-10-30(11-4-2)21-26-20(27-22(28-21)32-15-19-23-9-12-31-19)29-25-14-16-13-24-18-8-6-5-7-17(16)18/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,26,27,28,29)/b25-14+
InChIKeyOXCJZNDZJGUFAD-AFUMVMLFSA-N
XLogP3.23
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazine-2,4-diamine
CID 136642520
2-[2-hydroxyethyl-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]ethanol
CID 153389201
N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine
CID 89358286
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 143847053
N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride
CID 135505691
N-[(Z)-1H-indol-3-ylmethylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 136690255
2-N-(1H-indol-3-ylmethylideneamino)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092789
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 136717071
2-N-(1H-indol-3-ylmethylideneamino)-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171147964
6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine
CID 135530125
2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
CID 135443357
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 136843437

Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine (CID 136642529) is 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine is CCCN(CCC)c1nc(N/N=C/c2c[nH]c3ccccc23)nc(OCC2=NCCO2)n1.
What is the InChIKey of 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine?
The InChIKey is OXCJZNDZJGUFAD-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-3-10-30(11-4-2)21-26-20(27-22(28-21)32-15-19-23-9-12-31-19)29-25-14-16-13-24-18-8-6-5-7-17(16)18/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,26,27,28,29)/b25-14+.
What are the key properties of 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine?
6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine has a molecular weight of 436.52 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1,3-oxazol-2-ylmethoxy)-4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 136642529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).