ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate

C16H18N2O5 — CID 20632716

IUPACethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(=O)N(c2cc(C)ccc2C)C1=O
InChIInChI=1S/C16H18N2O5/c1-4-23-15(21)9-17-13(19)8-14(20)18(16(17)22)12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3
InChIKeyYAXKFPBEJOJKJY-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.55
Rot. Bonds4

About ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate

ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate (PubChem CID 20632716) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
PubChem CID20632716
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(=O)N(c2cc(C)ccc2C)C1=O
InChIInChI=1S/C16H18N2O5/c1-4-23-15(21)9-17-13(19)8-14(20)18(16(17)22)12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3
InChIKeyYAXKFPBEJOJKJY-UHFFFAOYSA-N
XLogP1.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate (CID 20632716) is ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate is CCOC(=O)CN1C(=O)CC(=O)N(c2cc(C)ccc2C)C1=O.
What is the InChIKey of ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The InChIKey is YAXKFPBEJOJKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-4-23-15(21)9-17-13(19)8-14(20)18(16(17)22)12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate has a molecular weight of 318.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 20632716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).