6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione

C22H27N3O5S — CID 19045566

About 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 19045566) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 19045566
• Molecular Formula: C22H27N3O5S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.17
• IUPAC Name: 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)CC1(CCN(SCCc3cc(=O)n(C)c(=O)n3C)CC1)O2
• InChI: InChI=1S/C22H27N3O5S/c1-23-15(12-20(27)24(2)21(23)28)6-11-31-25-9-7-22(8-10-25)14-18(26)17-13-16(29-3)4-5-19(17)30-22/h4-5,12-13H,6-11,14H2,1-3H3
• InChIKey: SEMQXUPWOXPOHO-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 82.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 19045566) is 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc2c(c1)C(=O)CC1(CCN(SCCc3cc(=O)n(C)c(=O)n3C)CC1)O2.

What is the InChIKey of 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is SEMQXUPWOXPOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-23-15(12-20(27)24(2)21(23)28)6-11-31-25-9-7-22(8-10-25)14-18(26)17-13-16(29-3)4-5-19(17)30-22/h4-5,12-13H,6-11,14H2,1-3H3.

What are the key properties of 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione?

6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 445.54 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)sulfanylethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19045566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).