2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide

C22H21Cl2N5O2 — CID 108771206

About 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide (PubChem CID 108771206) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide
• PubChem CID: 108771206
• Molecular Formula: C22H21Cl2N5O2
• Molecular Weight: 458.35 g/mol
• Exact Mass: 457.11
• IUPAC Name: 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide
• SMILES: CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CNC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H21Cl2N5O2/c1-3-14-4-6-16(28-20-8-13(2)26-12-27-20)10-19(14)29-21(30)11-25-22(31)17-7-5-15(23)9-18(17)24/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,29,30)(H,26,27,28)
• InChIKey: KVRNYKIBWXEXHI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide (CID 108771206) is 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CNC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide?

The InChIKey is KVRNYKIBWXEXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c1-3-14-4-6-16(28-20-8-13(2)26-12-27-20)10-19(14)29-21(30)11-25-22(31)17-7-5-15(23)9-18(17)24/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,29,30)(H,26,27,28).

What are the key properties of 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide?

2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide has a molecular weight of 458.35 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 108771206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).