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

C26H25Cl2N4NaO3 — CID 69378684

IUPACsodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCC(C)CN(c1ccc(C=CCC(NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1)c1ncccn1.[Na+]
InChIInChI=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
InChIKeyQQUVTMXQGGCNMQ-UHFFFAOYSA-M
MW535.41 g/mol
LogP1.53
Rot. Bonds10

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 Namesodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
PubChem CID69378684
Molecular FormulaC26H25Cl2N4NaO3
Molecular Weight535.41 g/mol
Exact Mass534.12
IUPAC Namesodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCC(C)CN(c1ccc(C=CCC(NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1)c1ncccn1.[Na+]
InChIInChI=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
InChIKeyQQUVTMXQGGCNMQ-UHFFFAOYSA-M
XLogP1.53
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).