4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one

C22H24N6O2 — CID 136763258

About 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one

4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one (PubChem CID 136763258) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one
• PubChem CID: 136763258
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one
• SMILES: Cc1cccc(N2C[C@@H](c3cc(=O)[nH]c(NCCc4cnccn4)n3)CC2=O)c1C
• InChI: InChI=1S/C22H24N6O2/c1-14-4-3-5-19(15(14)2)28-13-16(10-21(28)30)18-11-20(29)27-22(26-18)25-7-6-17-12-23-8-9-24-17/h3-5,8-9,11-12,16H,6-7,10,13H2,1-2H3,(H2,25,26,27,29)/t16-/m0/s1
• InChIKey: KQEPDDQDNRAUBL-INIZCTEOSA-N
• XLogP: 2.35
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• 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	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one?

The IUPAC name of 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one (CID 136763258) is 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one is Cc1cccc(N2C[C@@H](c3cc(=O)[nH]c(NCCc4cnccn4)n3)CC2=O)c1C.

What is the InChIKey of 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one?

The InChIKey is KQEPDDQDNRAUBL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-4-3-5-19(15(14)2)28-13-16(10-21(28)30)18-11-20(29)27-22(26-18)25-7-6-17-12-23-8-9-24-17/h3-5,8-9,11-12,16H,6-7,10,13H2,1-2H3,(H2,25,26,27,29)/t16-/m0/s1.

What are the key properties of 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one?

4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one has a molecular weight of 404.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136763258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).