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

C25H25BrN4OS — CID 162074796

IUPAC4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Cc3nc4cccc(Br)c4s3)n2)CC1
InChIInChI=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)
InChIKeyZBOIVEHXPYMRGY-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.75
Rot. Bonds6

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 Name4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID162074796
Molecular FormulaC25H25BrN4OS
Molecular Weight509.47 g/mol
Exact Mass508.09
IUPAC Name4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Cc3nc4cccc(Br)c4s3)n2)CC1
InChIInChI=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)
InChIKeyZBOIVEHXPYMRGY-UHFFFAOYSA-N
XLogP5.75
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).