N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

C25H27N5O2 — CID 22051514

About N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 22051514) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
• PubChem CID: 22051514
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
• SMILES: Cc1cc(C)nc(Nc2ccc(NC(=O)C3CC(=O)N(CCc4ccccc4)C3)cc2)n1
• InChI: InChI=1S/C25H27N5O2/c1-17-14-18(2)27-25(26-17)29-22-10-8-21(9-11-22)28-24(32)20-15-23(31)30(16-20)13-12-19-6-4-3-5-7-19/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,28,32)(H,26,27,29)
• InChIKey: IKYSNQGHDJSCLZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 22051514) is N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is Cc1cc(C)nc(Nc2ccc(NC(=O)C3CC(=O)N(CCc4ccccc4)C3)cc2)n1.

What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?

The InChIKey is IKYSNQGHDJSCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-14-18(2)27-25(26-17)29-22-10-8-21(9-11-22)28-24(32)20-15-23(31)30(16-20)13-12-19-6-4-3-5-7-19/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,28,32)(H,26,27,29).

What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?

N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 22051514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).