sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

C27H26Cl2N3NaO3 — CID 147657810

About sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (PubChem CID 147657810) has the molecular formula C27H26Cl2N3NaO3 and a molecular weight of 534.42 g/mol. Its IUPAC name is sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

Molecular Properties

• Compound Name: sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
• PubChem CID: 147657810
• Molecular Formula: C27H26Cl2N3NaO3
• Molecular Weight: 534.42 g/mol
• Exact Mass: 533.12
• IUPAC Name: sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
• SMILES: CC(C)CN(c1ccc(/C=C/CC(CC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1)c1ncccn1.[Na+]
• InChI: InChI=1S/C27H27Cl2N3O3.Na/c1-18(2)17-32(27-30-14-5-15-31-27)21-12-10-19(11-13-21)6-3-7-20(26(34)35)16-24(33)25-22(28)8-4-9-23(25)29;/h3-6,8-15,18,20H,7,16-17H2,1-2H3,(H,34,35);/q;+1/p-1/b6-3+
• InChIKey: GKTGNKKASANHCE-ZIKNSQGESA-M
• XLogP: 2.62
• TPSA: 86.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?

The IUPAC name of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (CID 147657810) is sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

What is the SMILES notation for sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?

The canonical SMILES for sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is CC(C)CN(c1ccc(/C=C/CC(CC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1)c1ncccn1.[Na+].

What is the InChIKey of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?

The InChIKey is GKTGNKKASANHCE-ZIKNSQGESA-M. The full InChI is InChI=1S/C27H27Cl2N3O3.Na/c1-18(2)17-32(27-30-14-5-15-31-27)21-12-10-19(11-13-21)6-3-7-20(26(34)35)16-24(33)25-22(28)8-4-9-23(25)29;/h3-6,8-15,18,20H,7,16-17H2,1-2H3,(H,34,35);/q;+1/p-1/b6-3+;.

What are the key properties of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?

sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate has a molecular weight of 534.42 g/mol, XLogP of 2.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is sourced from PubChem (CID 147657810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).