3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione

C21H21N3O4 — CID 158627425

IUPAC3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(Oc2cnc(N3C(=O)CC(C)(C)C3=O)nc2)c2c1OCC21CC1
InChIInChI=1S/C21H21N3O4/c1-12-4-5-14(16-17(12)27-11-21(16)6-7-21)28-13-9-22-19(23-10-13)24-15(25)8-20(2,3)18(24)26/h4-5,9-10H,6-8,11H2,1-3H3
InChIKeyHYTPBLVBFBUMQZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.29
Rot. Bonds3

About 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione

3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 158627425) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID158627425
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(Oc2cnc(N3C(=O)CC(C)(C)C3=O)nc2)c2c1OCC21CC1
InChIInChI=1S/C21H21N3O4/c1-12-4-5-14(16-17(12)27-11-21(16)6-7-21)28-13-9-22-19(23-10-13)24-15(25)8-20(2,3)18(24)26/h4-5,9-10H,6-8,11H2,1-3H3
InChIKeyHYTPBLVBFBUMQZ-UHFFFAOYSA-N
XLogP3.29
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione (CID 158627425) is 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione is Cc1ccc(Oc2cnc(N3C(=O)CC(C)(C)C3=O)nc2)c2c1OCC21CC1.
What is the InChIKey of 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is HYTPBLVBFBUMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-4-5-14(16-17(12)27-11-21(16)6-7-21)28-13-9-22-19(23-10-13)24-15(25)8-20(2,3)18(24)26/h4-5,9-10H,6-8,11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione?
3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 379.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158627425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).