4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C26H31ClN6O3 — CID 175168984

About 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 175168984) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
• PubChem CID: 175168984
• Molecular Formula: C26H31ClN6O3
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.21
• IUPAC Name: 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
• SMILES: Cc1cc(Nc2nc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ncc2C)ccc1Cl
• InChI: InChI=1S/C26H31ClN6O3/c1-17-15-21(12-13-22(17)27)30-24-18(2)16-29-26(32-24)31-20-10-8-19(9-11-20)25(35)28-14-6-4-3-5-7-23(34)33-36/h8-13,15-16,36H,3-7,14H2,1-2H3,(H,28,35)(H,33,34)(H2,29,30,31,32)
• InChIKey: VUPLQNHHGIJMTN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	5.42
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 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

The IUPAC name of 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 175168984) is 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

What is the SMILES notation for 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

The canonical SMILES for 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is Cc1cc(Nc2nc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ncc2C)ccc1Cl.

What is the InChIKey of 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

The InChIKey is VUPLQNHHGIJMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-17-15-21(12-13-22(17)27)30-24-18(2)16-29-26(32-24)31-20-10-8-19(9-11-20)25(35)28-14-6-4-3-5-7-23(34)33-36/h8-13,15-16,36H,3-7,14H2,1-2H3,(H,28,35)(H,33,34)(H2,29,30,31,32).

What are the key properties of 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 511.03 g/mol, XLogP of 5.42, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 175168984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).