5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C16H18N2O5 — CID 2921825

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21)
InChIKeyNNMGFXIYGXIDHC-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.13
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 2921825) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID2921825
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21)
InChIKeyNNMGFXIYGXIDHC-UHFFFAOYSA-N
XLogP1.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 2921825) is 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(Cc2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NNMGFXIYGXIDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 318.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2921825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).