5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C21H25N3O5 — CID 72909978

About 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 72909978) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 72909978
• Molecular Formula: C21H25N3O5
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.18
• IUPAC Name: 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
• SMILES: Cn1c(=O)[nH]cc(CC(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)c1=O
• InChI: InChI=1S/C21H25N3O5/c1-21(10-14-4-5-16-17(8-14)29-13-28-16)6-3-7-24(12-21)18(25)9-15-11-22-20(27)23(2)19(15)26/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: SFEYZDQMTJIXOR-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 72909978) is 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)c1=O.

What is the InChIKey of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is SFEYZDQMTJIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-21(10-14-4-5-16-17(8-14)29-13-28-16)6-3-7-24(12-21)18(25)9-15-11-22-20(27)23(2)19(15)26/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,22,27).

What are the key properties of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?

5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72909978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).