1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione

C13H17N3O3 — CID 53400915

IUPAC1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1CCCC1=CC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H17N3O3/c1-14-8-4-5-9(14)6-7-10-11(17)15(2)13(19)16(3)12(10)18/h6-7H,4-5,8H2,1-3H3
InChIKeyBUVPIPXDBJMXEK-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.57
Rot. Bonds1

About 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 53400915) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
PubChem CID53400915
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1CCCC1=CC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H17N3O3/c1-14-8-4-5-9(14)6-7-10-11(17)15(2)13(19)16(3)12(10)18/h6-7H,4-5,8H2,1-3H3
InChIKeyBUVPIPXDBJMXEK-UHFFFAOYSA-N
XLogP0.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione (CID 53400915) is 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione is CN1CCCC1=CC=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BUVPIPXDBJMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-8-4-5-9(14)6-7-10-11(17)15(2)13(19)16(3)12(10)18/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 263.30 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 53400915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).