4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

C25H25BrN4OS — CID 162074796

About 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 162074796) has the molecular formula C25H25BrN4OS and a molecular weight of 509.47 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 162074796
• Molecular Formula: C25H25BrN4OS
• Molecular Weight: 509.47 g/mol
• Exact Mass: 508.09
• IUPAC Name: 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(Cc3ccccc3)cc(Cc3nc4cccc(Br)c4s3)n2)CC1
• InChI: InChI=1S/C25H25BrN4OS/c26-21-7-4-8-22-24(21)32-23(30-22)15-19-14-18(13-16-5-2-1-3-6-16)28-25(29-19)27-17-9-11-20(31)12-10-17/h1-8,14,17,20,31H,9-13,15H2,(H,27,28,29)
• InChIKey: ZBOIVEHXPYMRGY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 162074796) is 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Cc3ccccc3)cc(Cc3nc4cccc(Br)c4s3)n2)CC1.

What is the InChIKey of 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is ZBOIVEHXPYMRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4OS/c26-21-7-4-8-22-24(21)32-23(30-22)15-19-14-18(13-16-5-2-1-3-6-16)28-25(29-19)27-17-9-11-20(31)12-10-17/h1-8,14,17,20,31H,9-13,15H2,(H,27,28,29).

What are the key properties of 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 509.47 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162074796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).