1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione

C20H27N3O3 — CID 139246258

IUPAC1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=CC=C2C=CN(CCC(C)C)C=C2)C(=O)N(CC)C1=O
InChIInChI=1S/C20H27N3O3/c1-5-22-18(24)17(19(25)23(6-2)20(22)26)8-7-16-10-13-21(14-11-16)12-9-15(3)4/h7-8,10-11,13-15H,5-6,9,12H2,1-4H3
InChIKeyNRDHOFLTHGSGQP-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.06
Rot. Bonds6

About 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione

1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 139246258) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione
PubChem CID139246258
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=CC=C2C=CN(CCC(C)C)C=C2)C(=O)N(CC)C1=O
InChIInChI=1S/C20H27N3O3/c1-5-22-18(24)17(19(25)23(6-2)20(22)26)8-7-16-10-13-21(14-11-16)12-9-15(3)4/h7-8,10-11,13-15H,5-6,9,12H2,1-4H3
InChIKeyNRDHOFLTHGSGQP-UHFFFAOYSA-N
XLogP3.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione (CID 139246258) is 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=CC=C2C=CN(CCC(C)C)C=C2)C(=O)N(CC)C1=O.
What is the InChIKey of 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NRDHOFLTHGSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-22-18(24)17(19(25)23(6-2)20(22)26)8-7-16-10-13-21(14-11-16)12-9-15(3)4/h7-8,10-11,13-15H,5-6,9,12H2,1-4H3.
What are the key properties of 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione?
1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 357.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[2-[1-(3-methylbutyl)-4-pyridinylidene]ethylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 139246258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).