1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

C20H18N2O4 — CID 1345490

IUPAC(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=C(C=CC(=C1)/C=C/2\C(=O)NC(=O)N(C2=O)CC3=CC=CC=C3)OC
InChIInChI=1S/C20H18N2O4/c1-13-10-15(8-9-17(13)26-2)11-16-18(23)21-20(25)22(19(16)24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23,25)/b16-11+
InChIKeyQHCIPTKLFXHWFQ-LFIBNONCSA-N
MW350.40 g/mol
LogP3.00
Rot. Bonds4

About 1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione (PubChem CID 1345490) has the molecular formula C20H18N2O4 and a molecular weight of 350.40 g/mol. Its IUPAC name is (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
PubChem CID1345490
Molecular FormulaC20H18N2O4
Molecular Weight350.40 g/mol
Exact Mass350.13
IUPAC Name(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=C(C=CC(=C1)/C=C/2\C(=O)NC(=O)N(C2=O)CC3=CC=CC=C3)OC
InChIInChI=1S/C20H18N2O4/c1-13-10-15(8-9-17(13)26-2)11-16-18(23)21-20(25)22(19(16)24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23,25)/b16-11+
InChIKeyQHCIPTKLFXHWFQ-LFIBNONCSA-N
XLogP3.00
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity595

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione?
The IUPAC name of 1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione (CID 1345490) is (5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione?
The canonical SMILES for 1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione is CC1=C(C=CC(=C1)/C=C/2\C(=O)NC(=O)N(C2=O)CC3=CC=CC=C3)OC.
What is the InChIKey of 1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione?
The InChIKey is QHCIPTKLFXHWFQ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-10-15(8-9-17(13)26-2)11-16-18(23)21-20(25)22(19(16)24)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23,25)/b16-11+.
What are the key properties of 1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione?
1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione has a molecular weight of 350.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-methoxy-3-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione is sourced from PubChem (CID 1345490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).