5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C26H28N8O5 — CID 155816422

IUPAC5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C26H28N8O5/c1-30-21(35)19(22(36)31(2)26(30)37)15-17-16-34(20-6-4-3-5-18(17)20)25-28-23(32-7-11-38-12-8-32)27-24(29-25)33-9-13-39-14-10-33/h3-6,15-16H,7-14H2,1-2H3
InChIKeyPSADYPNJCSUUQT-UHFFFAOYSA-N
MW532.56 g/mol
LogP0.92
Rot. Bonds4

About 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 155816422) has the molecular formula C26H28N8O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID155816422
Molecular FormulaC26H28N8O5
Molecular Weight532.56 g/mol
Exact Mass532.22
IUPAC Name5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C26H28N8O5/c1-30-21(35)19(22(36)31(2)26(30)37)15-17-16-34(20-6-4-3-5-18(17)20)25-28-23(32-7-11-38-12-8-32)27-24(29-25)33-9-13-39-14-10-33/h3-6,15-16H,7-14H2,1-2H3
InChIKeyPSADYPNJCSUUQT-UHFFFAOYSA-N
XLogP0.92
TPSA126.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 155816422) is 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc23)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PSADYPNJCSUUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O5/c1-30-21(35)19(22(36)31(2)26(30)37)15-17-16-34(20-6-4-3-5-18(17)20)25-28-23(32-7-11-38-12-8-32)27-24(29-25)33-9-13-39-14-10-33/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 532.56 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 155816422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).