sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

C25H23Cl2N4NaO3 — CID 23715734

About sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (PubChem CID 23715734) has the molecular formula C25H23Cl2N4NaO3 and a molecular weight of 521.38 g/mol. Its IUPAC name is sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

Molecular Properties

• Compound Name: sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
• PubChem CID: 23715734
• Molecular Formula: C25H23Cl2N4NaO3
• Molecular Weight: 521.38 g/mol
• Exact Mass: 520.10
• IUPAC Name: sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
• SMILES: CC(C)N(c1ccc(/C=C/CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1)c1ncccn1.[Na+]
• InChI: InChI=1S/C25H24Cl2N4O3.Na/c1-16(2)31(25-28-14-5-15-29-25)18-12-10-17(11-13-18)6-3-9-21(24(33)34)30-23(32)22-19(26)7-4-8-20(22)27;/h3-8,10-16,21H,9H2,1-2H3,(H,30,32)(H,33,34);/q;+1/p-1/b6-3+
• InChIKey: GJBLVCHUPXFTSN-ZIKNSQGESA-M
• XLogP: 1.29
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (CID 23715734) is sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

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

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

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

The InChIKey is GJBLVCHUPXFTSN-ZIKNSQGESA-M. The full InChI is InChI=1S/C25H24Cl2N4O3.Na/c1-16(2)31(25-28-14-5-15-29-25)18-12-10-17(11-13-18)6-3-9-21(24(33)34)30-23(32)22-19(26)7-4-8-20(22)27;/h3-8,10-16,21H,9H2,1-2H3,(H,30,32)(H,33,34);/q;+1/p-1/b6-3+;.

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

sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate has a molecular weight of 521.38 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is sourced from PubChem (CID 23715734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).