1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone

C19H24ClN5O2 — CID 154803353

About 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone

1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone (PubChem CID 154803353) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
• PubChem CID: 154803353
• Molecular Formula: C19H24ClN5O2
• Molecular Weight: 389.89 g/mol
• Exact Mass: 389.16
• IUPAC Name: 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
• SMILES: Cc1cc(Cl)ccc1OCC(=O)N1CCC(N(C)Cc2nccc(N)n2)C1
• InChI: InChI=1S/C19H24ClN5O2/c1-13-9-14(20)3-4-16(13)27-12-19(26)25-8-6-15(10-25)24(2)11-18-22-7-5-17(21)23-18/h3-5,7,9,15H,6,8,10-12H2,1-2H3,(H2,21,22,23)
• InChIKey: KAVZHDGQSGLPFR-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.89
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?

The IUPAC name of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone (CID 154803353) is 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone.

What is the SMILES notation for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?

The canonical SMILES for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCC(N(C)Cc2nccc(N)n2)C1.

What is the InChIKey of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?

The InChIKey is KAVZHDGQSGLPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-13-9-14(20)3-4-16(13)27-12-19(26)25-8-6-15(10-25)24(2)11-18-22-7-5-17(21)23-18/h3-5,7,9,15H,6,8,10-12H2,1-2H3,(H2,21,22,23).

What are the key properties of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?

1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone has a molecular weight of 389.89 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 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone is sourced from PubChem (CID 154803353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).