(2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone

C18H22N4O2 — CID 129477695

About (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 129477695) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 129477695
• Molecular Formula: C18H22N4O2
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17
• IUPAC Name: (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(Cc1ncccn1)[C@H]1CCN(C(=O)[C@H](O)c2ccccc2)C1
• InChI: InChI=1S/C18H22N4O2/c1-21(13-16-19-9-5-10-20-16)15-8-11-22(12-15)18(24)17(23)14-6-3-2-4-7-14/h2-7,9-10,15,17,23H,8,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: VSLVTTYYAOITKB-DOTOQJQBSA-N
• XLogP: 1.24
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone (CID 129477695) is (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone is CN(Cc1ncccn1)[C@H]1CCN(C(=O)[C@H](O)c2ccccc2)C1.

What is the InChIKey of (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is VSLVTTYYAOITKB-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21(13-16-19-9-5-10-20-16)15-8-11-22(12-15)18(24)17(23)14-6-3-2-4-7-14/h2-7,9-10,15,17,23H,8,11-13H2,1H3/t15-,17+/m0/s1.

What are the key properties of (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 326.40 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 129477695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).