(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide

C22H24N6O2 — CID 97417290

About (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 97417290) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 97417290
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccc(N2C[C@@H](C(=O)NCCn3ccnc3-c3ncccn3)CC2=O)cc1C
• InChI: InChI=1S/C22H24N6O2/c1-15-4-5-18(12-16(15)2)28-14-17(13-19(28)29)22(30)26-9-11-27-10-8-25-21(27)20-23-6-3-7-24-20/h3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,26,30)/t17-/m0/s1
• InChIKey: DJNDZBOJWABFRJ-KRWDZBQOSA-N
• XLogP: 2.13
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide (CID 97417290) is (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)NCCn3ccnc3-c3ncccn3)CC2=O)cc1C.

What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide?

The InChIKey is DJNDZBOJWABFRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-4-5-18(12-16(15)2)28-14-17(13-19(28)29)22(30)26-9-11-27-10-8-25-21(27)20-23-6-3-7-24-20/h3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,26,30)/t17-/m0/s1.

What are the key properties of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide?

(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97417290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).