1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

C25H27BrN6O2 — CID 122325105

About 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122325105) has the molecular formula C25H27BrN6O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122325105
• Molecular Formula: C25H27BrN6O2
• Molecular Weight: 523.44 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(Nc2cc(C)nc(NCCNC(=O)C3CC(=O)N(c4cccc(Br)c4)C3)n2)cc1
• InChI: InChI=1S/C25H27BrN6O2/c1-16-6-8-20(9-7-16)30-22-12-17(2)29-25(31-22)28-11-10-27-24(34)18-13-23(33)32(15-18)21-5-3-4-19(26)14-21/h3-9,12,14,18H,10-11,13,15H2,1-2H3,(H,27,34)(H2,28,29,30,31)
• InChIKey: CAZNKSVYYDFFCD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 122325105) is 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(Nc2cc(C)nc(NCCNC(=O)C3CC(=O)N(c4cccc(Br)c4)C3)n2)cc1.

What is the InChIKey of 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is CAZNKSVYYDFFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O2/c1-16-6-8-20(9-7-16)30-22-12-17(2)29-25(31-22)28-11-10-27-24(34)18-13-23(33)32(15-18)21-5-3-4-19(26)14-21/h3-9,12,14,18H,10-11,13,15H2,1-2H3,(H,27,34)(H2,28,29,30,31).

What are the key properties of 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?

1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 523.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122325105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).