1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

C19H29N3O4 — CID 163358792

IUPAC1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)/C=C/C=C(\O)C=C1C(=O)N(C(C)(C)C)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C19H29N3O4/c1-18(2,3)21-15(24)14(12-13(23)10-9-11-20(7)8)16(25)22(17(21)26)19(4,5)6/h9-12,23H,1-8H3/b11-9+,13-10-
InChIKeyXZJKRGGNIPSIDG-QXGKOBNPSA-N
MW363.46 g/mol
LogP2.82
Rot. Bonds3

About 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 163358792) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
PubChem CID163358792
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)/C=C/C=C(\O)C=C1C(=O)N(C(C)(C)C)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C19H29N3O4/c1-18(2,3)21-15(24)14(12-13(23)10-9-11-20(7)8)16(25)22(17(21)26)19(4,5)6/h9-12,23H,1-8H3/b11-9+,13-10-
InChIKeyXZJKRGGNIPSIDG-QXGKOBNPSA-N
XLogP2.82
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (CID 163358792) is 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is CN(C)/C=C/C=C(\O)C=C1C(=O)N(C(C)(C)C)C(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XZJKRGGNIPSIDG-QXGKOBNPSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-18(2,3)21-15(24)14(12-13(23)10-9-11-20(7)8)16(25)22(17(21)26)19(4,5)6/h9-12,23H,1-8H3/b11-9+,13-10-.
What are the key properties of 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 363.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 163358792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).