N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

C24H26Cl2N6O3 — CID 164621159

About N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (PubChem CID 164621159) has the molecular formula C24H26Cl2N6O3 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 164621159
• Molecular Formula: C24H26Cl2N6O3
• Molecular Weight: 517.42 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3Cl)n2)cc1)NO
• InChI: InChI=1S/C24H26Cl2N6O3/c25-18-7-5-6-8-20(18)30-23-19(26)15-27-24(31-23)29-17-13-11-16(12-14-17)28-21(33)9-3-1-2-4-10-22(34)32-35/h5-8,11-15,35H,1-4,9-10H2,(H,28,33)(H,32,34)(H2,27,29,30,31)
• InChIKey: KCWFGDBDBQOADV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (CID 164621159) is N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3Cl)n2)cc1)NO.

What is the InChIKey of N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is KCWFGDBDBQOADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O3/c25-18-7-5-6-8-20(18)30-23-19(26)15-27-24(31-23)29-17-13-11-16(12-14-17)28-21(33)9-3-1-2-4-10-22(34)32-35/h5-8,11-15,35H,1-4,9-10H2,(H,28,33)(H,32,34)(H2,27,29,30,31).

What are the key properties of N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 517.42 g/mol, XLogP of 6.06, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 164621159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).