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

C27H27N5O4 — CID 108736983

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

1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 108736983) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 108736983
• Molecular Formula: C27H27N5O4
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)n1
• InChI: InChI=1S/C27H27N5O4/c1-18-28-22(19-5-3-2-4-6-19)15-25(29-18)30-9-11-31(12-10-30)27(34)20-13-26(33)32(16-20)21-7-8-23-24(14-21)36-17-35-23/h2-8,14-15,20H,9-13,16-17H2,1H3
• InChIKey: HIJMGXPWIRBZTM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	2.88
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-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 108736983) is 1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)n1.

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

The InChIKey is HIJMGXPWIRBZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-18-28-22(19-5-3-2-4-6-19)15-25(29-18)30-9-11-31(12-10-30)27(34)20-13-26(33)32(16-20)21-7-8-23-24(14-21)36-17-35-23/h2-8,14-15,20H,9-13,16-17H2,1H3.

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

1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 485.54 g/mol, XLogP of 2.88, 4 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-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108736983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).