[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate

C23H26N4O2S — CID 123263039

About [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate

[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate (PubChem CID 123263039) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate
• PubChem CID: 123263039
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate
• SMILES: Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(COC(=O)C3CCCCC3)s2)c1
• InChI: InChI=1S/C23H26N4O2S/c1-15-10-18(12-19(11-15)27-23-24-9-8-16(2)26-23)20-13-25-21(30-20)14-29-22(28)17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,24,26,27)
• InChIKey: DJEQXQQANYMFNE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate?

The IUPAC name of [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate (CID 123263039) is [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate.

What is the SMILES notation for [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate?

The canonical SMILES for [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(COC(=O)C3CCCCC3)s2)c1.

What is the InChIKey of [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate?

The InChIKey is DJEQXQQANYMFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-10-18(12-19(11-15)27-23-24-9-8-16(2)26-23)20-13-25-21(30-20)14-29-22(28)17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,24,26,27).

What are the key properties of [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate?

[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate has a molecular weight of 422.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 123263039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).