1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

C20H26ClN5O — CID 95836572

About 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 95836572) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 95836572
• Molecular Formula: C20H26ClN5O
• Molecular Weight: 387.92 g/mol
• Exact Mass: 387.18
• IUPAC Name: 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
• SMILES: CN(C)CC(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1
• InChI: InChI=1S/C20H26ClN5O/c1-24(2)13-18(27)26-10-6-9-17(26)19-16(12-22-20(23-19)25(3)4)14-7-5-8-15(21)11-14/h5,7-8,11-12,17H,6,9-10,13H2,1-4H3/t17-/m1/s1
• InChIKey: TWUDMEXOWBNFIJ-QGZVFWFLSA-N
• XLogP: 3.09
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.92
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 95836572) is 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1.

What is the InChIKey of 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is TWUDMEXOWBNFIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-24(2)13-18(27)26-10-6-9-17(26)19-16(12-22-20(23-19)25(3)4)14-7-5-8-15(21)11-14/h5,7-8,11-12,17H,6,9-10,13H2,1-4H3/t17-/m1/s1.

What are the key properties of 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 387.92 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 95836572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).