1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

C21H23N5O4 — CID 108731911

About 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 108731911) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 108731911
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: Cc1cc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)ncn1
• InChI: InChI=1S/C21H23N5O4/c1-14-8-19(23-12-22-14)24-4-6-25(7-5-24)21(28)15-9-20(27)26(11-15)16-2-3-17-18(10-16)30-13-29-17/h2-3,8,10,12,15H,4-7,9,11,13H2,1H3
• InChIKey: IPEZPCMVGSYZMI-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 108731911) is 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is Cc1cc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)ncn1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is IPEZPCMVGSYZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-14-8-19(23-12-22-14)24-4-6-25(7-5-24)21(28)15-9-20(27)26(11-15)16-2-3-17-18(10-16)30-13-29-17/h2-3,8,10,12,15H,4-7,9,11,13H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 409.45 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108731911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).