4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C19H23N3O4 — CID 136735285

About 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136735285) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
• PubChem CID: 136735285
• Molecular Formula: C19H23N3O4
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.17
• IUPAC Name: 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
• SMILES: CCOc1cc2c(cc1CN1CC[C@@H](c3cc(=O)[nH]c(C)n3)C1)OCO2
• InChI: InChI=1S/C19H23N3O4/c1-3-24-16-8-18-17(25-11-26-18)6-14(16)10-22-5-4-13(9-22)15-7-19(23)21-12(2)20-15/h6-8,13H,3-5,9-11H2,1-2H3,(H,20,21,23)/t13-/m1/s1
• InChIKey: VIQMGZUTPQLLEN-CYBMUJFWSA-N
• XLogP: 2.20
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?

The IUPAC name of 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136735285) is 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is CCOc1cc2c(cc1CN1CC[C@@H](c3cc(=O)[nH]c(C)n3)C1)OCO2.

What is the InChIKey of 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?

The InChIKey is VIQMGZUTPQLLEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-24-16-8-18-17(25-11-26-18)6-14(16)10-22-5-4-13(9-22)15-7-19(23)21-12(2)20-15/h6-8,13H,3-5,9-11H2,1-2H3,(H,20,21,23)/t13-/m1/s1.

What are the key properties of 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?

4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 357.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136735285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).