ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

C20H17N3O6 — CID 8651206

IUPACethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(CCN3C(=O)c4ccccc4C3=O)c(=O)c12
InChIInChI=1S/C20H17N3O6/c1-3-28-20(27)14-11(2)29-16-15(14)19(26)22(10-21-16)8-9-23-17(24)12-6-4-5-7-13(12)18(23)25/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNKTSEEVITWSNJC-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.77
Rot. Bonds5

About ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 8651206) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID8651206
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(CCN3C(=O)c4ccccc4C3=O)c(=O)c12
InChIInChI=1S/C20H17N3O6/c1-3-28-20(27)14-11(2)29-16-15(14)19(26)22(10-21-16)8-9-23-17(24)12-6-4-5-7-13(12)18(23)25/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNKTSEEVITWSNJC-UHFFFAOYSA-N
XLogP1.77
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 35341972
ethyl 6-methyl-3-[2-(methylamino)-2-oxoethyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651847
ethyl 6-methyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 9381194
ethyl 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 30835186
ethyl 3-[2-[benzyl(ethyl)amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651678
ethyl 3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8653277
ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651961
ethyl 3-[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652447
ethyl 6-methyl-4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 8652212
ethyl 3-[2-(4-methoxyanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651463
ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651858
ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652407

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 8651206) is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2ncn(CCN3C(=O)c4ccccc4C3=O)c(=O)c12.
What is the InChIKey of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is NKTSEEVITWSNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-3-28-20(27)14-11(2)29-16-15(14)19(26)22(10-21-16)8-9-23-17(24)12-6-4-5-7-13(12)18(23)25/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 8651206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).