dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate

C17H15N3O7 — CID 24604935

IUPACdimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc(C(=O)OC)c1
InChIInChI=1S/C17H15N3O7/c1-19-13(21)12(8-18)14(20(2)17(19)24)27-11-6-9(15(22)25-3)5-10(7-11)16(23)26-4/h5-7H,1-4H3
InChIKeyFTUZRNXVTSOENQ-UHFFFAOYSA-N
MW373.32 g/mol
LogP0.32
Rot. Bonds4

About dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate

dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate (PubChem CID 24604935) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate
PubChem CID24604935
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Namedimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc(C(=O)OC)c1
InChIInChI=1S/C17H15N3O7/c1-19-13(21)12(8-18)14(20(2)17(19)24)27-11-6-9(15(22)25-3)5-10(7-11)16(23)26-4/h5-7H,1-4H3
InChIKeyFTUZRNXVTSOENQ-UHFFFAOYSA-N
XLogP0.32
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate 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 dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate (CID 24604935) is dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate?
The InChIKey is FTUZRNXVTSOENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-19-13(21)12(8-18)14(20(2)17(19)24)27-11-6-9(15(22)25-3)5-10(7-11)16(23)26-4/h5-7H,1-4H3.
What are the key properties of dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate?
dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate has a molecular weight of 373.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 24604935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).