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

C21H19Cl2N5O2 — CID 108765876

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

2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide (PubChem CID 108765876) has the molecular formula C21H19Cl2N5O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide
• PubChem CID: 108765876
• Molecular Formula: C21H19Cl2N5O2
• Molecular Weight: 444.32 g/mol
• Exact Mass: 443.09
• IUPAC Name: 2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide
• SMILES: Cc1cc(C)nc(Nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2)n1
• InChI: InChI=1S/C21H19Cl2N5O2/c1-12-9-13(2)26-21(25-12)28-16-6-4-15(5-7-16)27-19(29)11-24-20(30)17-8-3-14(22)10-18(17)23/h3-10H,11H2,1-2H3,(H,24,30)(H,27,29)(H,25,26,28)
• InChIKey: LKGMQJHDRXVIFA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide (CID 108765876) is 2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide is Cc1cc(C)nc(Nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2)n1.

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

The InChIKey is LKGMQJHDRXVIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2/c1-12-9-13(2)26-21(25-12)28-16-6-4-15(5-7-16)27-19(29)11-24-20(30)17-8-3-14(22)10-18(17)23/h3-10H,11H2,1-2H3,(H,24,30)(H,27,29)(H,25,26,28).

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

2,4-dichloro-N-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide has a molecular weight of 444.32 g/mol, XLogP of 4.51, 6 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-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 108765876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).