(E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C22H20Cl2N4O — CID 108771250

About (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 108771250) has the molecular formula C22H20Cl2N4O and a molecular weight of 427.34 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 108771250
• Molecular Formula: C22H20Cl2N4O
• Molecular Weight: 427.34 g/mol
• Exact Mass: 426.10
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
• SMILES: CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H20Cl2N4O/c1-3-16-6-7-17(27-21-10-14(2)25-13-26-21)12-20(16)28-22(29)9-5-15-4-8-18(23)19(24)11-15/h4-13H,3H2,1-2H3,(H,28,29)(H,25,26,27)/b9-5+
• InChIKey: AIIFDBQGHIVFHP-WEVVVXLNSA-N
• XLogP: 6.05
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.34
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 108771250) is (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

The InChIKey is AIIFDBQGHIVFHP-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H20Cl2N4O/c1-3-16-6-7-17(27-21-10-14(2)25-13-26-21)12-20(16)28-22(29)9-5-15-4-8-18(23)19(24)11-15/h4-13H,3H2,1-2H3,(H,28,29)(H,25,26,27)/b9-5+.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

(E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 427.34 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 108771250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).