N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide

C24H33ClN8O3S — CID 89242330

About N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 89242330) has the molecular formula C24H33ClN8O3S and a molecular weight of 549.10 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide
• PubChem CID: 89242330
• Molecular Formula: C24H33ClN8O3S
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(NCCNCCCCCC(=O)NO)cc(NC2=NCC(C(=O)Nc3c(C)cccc3Cl)S2)n1
• InChI: InChI=1S/C24H33ClN8O3S/c1-15-7-6-8-17(25)22(15)32-23(35)18-14-28-24(37-18)31-20-13-19(29-16(2)30-20)27-12-11-26-10-5-3-4-9-21(34)33-36/h6-8,13,18,26,36H,3-5,9-12,14H2,1-2H3,(H,32,35)(H,33,34)(H2,27,28,29,30,31)
• InChIKey: HUCQUZCYKGVEDK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 152.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 89242330) is N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide is Cc1nc(NCCNCCCCCC(=O)NO)cc(NC2=NCC(C(=O)Nc3c(C)cccc3Cl)S2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide?

The InChIKey is HUCQUZCYKGVEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN8O3S/c1-15-7-6-8-17(25)22(15)32-23(35)18-14-28-24(37-18)31-20-13-19(29-16(2)30-20)27-12-11-26-10-5-3-4-9-21(34)33-36/h6-8,13,18,26,36H,3-5,9-12,14H2,1-2H3,(H,32,35)(H,33,34)(H2,27,28,29,30,31).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 549.10 g/mol, XLogP of 3.34, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89242330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).