5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C41H37N3O5 — CID 127037250

IUPAC5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(N(CCOCc3ccccc3)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C41H37N3O5/c45-38-37(39(46)43-40(47)42-38)29-31-21-23-36(24-22-31)44(25-27-48-30-32-13-5-1-6-14-32)26-28-49-41(33-15-7-2-8-16-33,34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-24,29H,25-28,30H2,(H2,42,43,45,46,47)
InChIKeySEXZWIRWQHDHFL-UHFFFAOYSA-N
MW651.76 g/mol
LogP6.47
Rot. Bonds14

About 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 127037250) has the molecular formula C41H37N3O5 and a molecular weight of 651.76 g/mol. Its IUPAC name is 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID127037250
Molecular FormulaC41H37N3O5
Molecular Weight651.76 g/mol
Exact Mass651.27
IUPAC Name5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(N(CCOCc3ccccc3)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C41H37N3O5/c45-38-37(39(46)43-40(47)42-38)29-31-21-23-36(24-22-31)44(25-27-48-30-32-13-5-1-6-14-32)26-28-49-41(33-15-7-2-8-16-33,34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-24,29H,25-28,30H2,(H2,42,43,45,46,47)
InChIKeySEXZWIRWQHDHFL-UHFFFAOYSA-N
XLogP6.47
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 127037250) is 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(N(CCOCc3ccccc3)CCOC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SEXZWIRWQHDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O5/c45-38-37(39(46)43-40(47)42-38)29-31-21-23-36(24-22-31)44(25-27-48-30-32-13-5-1-6-14-32)26-28-49-41(33-15-7-2-8-16-33,34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-24,29H,25-28,30H2,(H2,42,43,45,46,47).
What are the key properties of 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 651.76 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-phenylmethoxyethyl(2-trityloxyethyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 127037250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).