5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine

C23H28N4O2S — CID 66883565

About 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine

5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine (PubChem CID 66883565) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine
• PubChem CID: 66883565
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine
• SMILES: Cc1nc2cc(-c3cnc(NC4CCC(C)CC4)nc3OC3CCOC3)ccc2s1
• InChI: InChI=1S/C23H28N4O2S/c1-14-3-6-17(7-4-14)26-23-24-12-19(22(27-23)29-18-9-10-28-13-18)16-5-8-21-20(11-16)25-15(2)30-21/h5,8,11-12,14,17-18H,3-4,6-7,9-10,13H2,1-2H3,(H,24,26,27)
• InChIKey: QZXOGOCVXMXXQV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine?

The IUPAC name of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine (CID 66883565) is 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine.

What is the SMILES notation for 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine?

The canonical SMILES for 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine is Cc1nc2cc(-c3cnc(NC4CCC(C)CC4)nc3OC3CCOC3)ccc2s1.

What is the InChIKey of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine?

The InChIKey is QZXOGOCVXMXXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14-3-6-17(7-4-14)26-23-24-12-19(22(27-23)29-18-9-10-28-13-18)16-5-8-21-20(11-16)25-15(2)30-21/h5,8,11-12,14,17-18H,3-4,6-7,9-10,13H2,1-2H3,(H,24,26,27).

What are the key properties of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine?

5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine has a molecular weight of 424.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine is sourced from PubChem (CID 66883565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).