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

C21H20N4O4 — CID 146563958

IUPAC4-imino-3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione
SMILES[H]/N=C1\C(=O)N(c2ncc(Oc3ccc(C)c4c3C3(CC3)CO4)cn2)C(=O)C1(C)C
InChIInChI=1S/C21H20N4O4/c1-11-4-5-13(14-15(11)28-10-21(14)6-7-21)29-12-8-23-19(24-9-12)25-17(26)16(22)20(2,3)18(25)27/h4-5,8-9,22H,6-7,10H2,1-3H3/b22-16+
InChIKeyXTDNSMVRQLBUBS-CJLVFECKSA-N
MW392.42 g/mol
LogP2.92
Rot. Bonds3

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

4-imino-3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 146563958) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-imino-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 Name4-imino-3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID146563958
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4-imino-3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione
SMILES[H]/N=C1\C(=O)N(c2ncc(Oc3ccc(C)c4c3C3(CC3)CO4)cn2)C(=O)C1(C)C
InChIInChI=1S/C21H20N4O4/c1-11-4-5-13(14-15(11)28-10-21(14)6-7-21)29-12-8-23-19(24-9-12)25-17(26)16(22)20(2,3)18(25)27/h4-5,8-9,22H,6-7,10H2,1-3H3/b22-16+
InChIKeyXTDNSMVRQLBUBS-CJLVFECKSA-N
XLogP2.92
TPSA105.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-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 4-imino-3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione (CID 146563958) is 4-imino-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 4-imino-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 4-imino-3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione is [H]/N=C1\C(=O)N(c2ncc(Oc3ccc(C)c4c3C3(CC3)CO4)cn2)C(=O)C1(C)C.
What is the InChIKey of 4-imino-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 XTDNSMVRQLBUBS-CJLVFECKSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-11-4-5-13(14-15(11)28-10-21(14)6-7-21)29-12-8-23-19(24-9-12)25-17(26)16(22)20(2,3)18(25)27/h4-5,8-9,22H,6-7,10H2,1-3H3/b22-16+.
What are the key properties of 4-imino-3,3-dimethyl-1-[5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxypyrimidin-2-yl]pyrrolidine-2,5-dione?
4-imino-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 392.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-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 146563958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).