2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide

C24H24ClN5O4 — CID 129078239

About 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide (PubChem CID 129078239) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide
• PubChem CID: 129078239
• Molecular Formula: C24H24ClN5O4
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide
• SMILES: CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@@H](c2ccccc2)[C@@H](O)CO)C3)n1
• InChI: InChI=1S/C24H24ClN5O4/c1-26-24-27-10-18(25)21(29-24)15-7-8-16-11-30(23(34)17(16)9-15)12-20(33)28-22(19(32)13-31)14-5-3-2-4-6-14/h2-10,19,22,31-32H,11-13H2,1H3,(H,28,33)(H,26,27,29)/t19-,22-/m0/s1
• InChIKey: QAGHQMXWYOWJQK-UGKGYDQZSA-N
• XLogP: 2.01
• TPSA: 127.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide (CID 129078239) is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@@H](c2ccccc2)[C@@H](O)CO)C3)n1.

What is the InChIKey of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide?

The InChIKey is QAGHQMXWYOWJQK-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-26-24-27-10-18(25)21(29-24)15-7-8-16-11-30(23(34)17(16)9-15)12-20(33)28-22(19(32)13-31)14-5-3-2-4-6-14/h2-10,19,22,31-32H,11-13H2,1H3,(H,28,33)(H,26,27,29)/t19-,22-/m0/s1.

What are the key properties of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide?

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide has a molecular weight of 481.94 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide is sourced from PubChem (CID 129078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).