2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide

C23H22Cl2N4O — CID 141149661

About 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide

2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide (PubChem CID 141149661) has the molecular formula C23H22Cl2N4O and a molecular weight of 441.36 g/mol. Its IUPAC name is 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide
• PubChem CID: 141149661
• Molecular Formula: C23H22Cl2N4O
• Molecular Weight: 441.36 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide
• SMILES: CC(C/C=C/c1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H22Cl2N4O/c1-16(28-22(30)21-19(24)8-4-9-20(21)25)6-3-7-17-10-12-18(13-11-17)29(2)23-26-14-5-15-27-23/h3-5,7-16H,6H2,1-2H3,(H,28,30)/b7-3+
• InChIKey: DSDQGRAFIKCMRX-XVNBXDOJSA-N
• XLogP: 5.77
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.36
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide (CID 141149661) is 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide is CC(C/C=C/c1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide?

The InChIKey is DSDQGRAFIKCMRX-XVNBXDOJSA-N. The full InChI is InChI=1S/C23H22Cl2N4O/c1-16(28-22(30)21-19(24)8-4-9-20(21)25)6-3-7-17-10-12-18(13-11-17)29(2)23-26-14-5-15-27-23/h3-5,7-16H,6H2,1-2H3,(H,28,30)/b7-3+.

What are the key properties of 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide?

2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide has a molecular weight of 441.36 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide is sourced from PubChem (CID 141149661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).