2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol

C13H20BrN3O — CID 133384881

IUPAC2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol
SMILESOC1CCCCC1CCCNc1ncc(Br)cn1
InChIInChI=1S/C13H20BrN3O/c14-11-8-16-13(17-9-11)15-7-3-5-10-4-1-2-6-12(10)18/h8-10,12,18H,1-7H2,(H,15,16,17)
InChIKeyOZQHRPJQZNZCHG-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.98
Rot. Bonds5

About 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol

2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol (PubChem CID 133384881) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol
PubChem CID133384881
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol
SMILESOC1CCCCC1CCCNc1ncc(Br)cn1
InChIInChI=1S/C13H20BrN3O/c14-11-8-16-13(17-9-11)15-7-3-5-10-4-1-2-6-12(10)18/h8-10,12,18H,1-7H2,(H,15,16,17)
InChIKeyOZQHRPJQZNZCHG-UHFFFAOYSA-N
XLogP2.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol?
The IUPAC name of 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol (CID 133384881) is 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol?
The canonical SMILES for 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol is OC1CCCCC1CCCNc1ncc(Br)cn1.
What is the InChIKey of 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol?
The InChIKey is OZQHRPJQZNZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c14-11-8-16-13(17-9-11)15-7-3-5-10-4-1-2-6-12(10)18/h8-10,12,18H,1-7H2,(H,15,16,17).
What are the key properties of 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol?
2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol has a molecular weight of 314.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol is sourced from PubChem (CID 133384881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).