2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H22Cl2N6O2 — CID 122349361

About 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122349361) has the molecular formula C22H22Cl2N6O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 122349361
• Molecular Formula: C22H22Cl2N6O2
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.12
• IUPAC Name: 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: Cc1ccnc(Nc2cc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)ncn2)c1
• InChI: InChI=1S/C22H22Cl2N6O2/c1-15-4-5-25-19(10-15)28-20-12-21(27-14-26-20)29-6-8-30(9-7-29)22(31)13-32-18-3-2-16(23)11-17(18)24/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,26,27,28)
• InChIKey: XXMOFLFYTPUXDZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122349361) is 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccnc(Nc2cc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)ncn2)c1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is XXMOFLFYTPUXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2/c1-15-4-5-25-19(10-15)28-20-12-21(27-14-26-20)29-6-8-30(9-7-29)22(31)13-32-18-3-2-16(23)11-17(18)24/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,26,27,28).

What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 473.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122349361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).