1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

C25H28N6O3 — CID 122342387

About 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122342387) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 122342387
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: COc1cccc(N2CC(C(=O)N3CCN(c4cc(-n5cccc5)nc(C)n4)CC3)CC2=O)c1
• InChI: InChI=1S/C25H28N6O3/c1-18-26-22(28-8-3-4-9-28)16-23(27-18)29-10-12-30(13-11-29)25(33)19-14-24(32)31(17-19)20-6-5-7-21(15-20)34-2/h3-9,15-16,19H,10-14,17H2,1-2H3
• InChIKey: BKZXEGGESNTMMW-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 122342387) is 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCN(c4cc(-n5cccc5)nc(C)n4)CC3)CC2=O)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is BKZXEGGESNTMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18-26-22(28-8-3-4-9-28)16-23(27-18)29-10-12-30(13-11-29)25(33)19-14-24(32)31(17-19)20-6-5-7-21(15-20)34-2/h3-9,15-16,19H,10-14,17H2,1-2H3.

What are the key properties of 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 460.54 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122342387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).