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

C26H25Cl2N4NaO3 — CID 69378684

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

sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (PubChem CID 69378684) has the molecular formula C26H25Cl2N4NaO3 and a molecular weight of 535.41 g/mol. Its IUPAC name is sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

Molecular Properties

• Compound Name: sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
• PubChem CID: 69378684
• Molecular Formula: C26H25Cl2N4NaO3
• Molecular Weight: 535.41 g/mol
• Exact Mass: 534.12
• IUPAC Name: sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
• SMILES: CC(C)CN(c1ccc(C=CCC(NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1)c1ncccn1.[Na+]
• InChI: InChI=1S/C26H26Cl2N4O3.Na/c1-17(2)16-32(26-29-14-5-15-30-26)19-12-10-18(11-13-19)6-3-9-22(25(34)35)31-24(33)23-20(27)7-4-8-21(23)28;/h3-8,10-15,17,22H,9,16H2,1-2H3,(H,31,33)(H,34,35);/q;+1/p-1
• InChIKey: QQUVTMXQGGCNMQ-UHFFFAOYSA-M
• XLogP: 1.53
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.41
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (CID 69378684) is sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

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

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

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

The InChIKey is QQUVTMXQGGCNMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26Cl2N4O3.Na/c1-17(2)16-32(26-29-14-5-15-30-26)19-12-10-18(11-13-19)6-3-9-22(25(34)35)31-24(33)23-20(27)7-4-8-21(23)28;/h3-8,10-15,17,22H,9,16H2,1-2H3,(H,31,33)(H,34,35);/q;+1/p-1.

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

sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate has a molecular weight of 535.41 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is sourced from PubChem (CID 69378684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).