1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C28H32N6O3 — CID 122346363

About 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122346363) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 122346363
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: COc1ccc(N2CC(C(=O)N3CCN(c4nc(C)cc(Nc5ccc(C)cc5)n4)CC3)CC2=O)cc1
• InChI: InChI=1S/C28H32N6O3/c1-19-4-6-22(7-5-19)30-25-16-20(2)29-28(31-25)33-14-12-32(13-15-33)27(36)21-17-26(35)34(18-21)23-8-10-24(37-3)11-9-23/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,29,30,31)
• InChIKey: APNQHUYRBMAIGW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 122346363) is 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2CC(C(=O)N3CCN(c4nc(C)cc(Nc5ccc(C)cc5)n4)CC3)CC2=O)cc1.

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

The InChIKey is APNQHUYRBMAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19-4-6-22(7-5-19)30-25-16-20(2)29-28(31-25)33-14-12-32(13-15-33)27(36)21-17-26(35)34(18-21)23-8-10-24(37-3)11-9-23/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,29,30,31).

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

1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 500.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122346363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).