5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one

C13H20BrN3O — CID 66309472

IUPAC5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNC1CCCCC1
InChIInChI=1S/C13H20BrN3O/c1-10-16-9-12(14)13(18)17(10)8-7-15-11-5-3-2-4-6-11/h9,11,15H,2-8H2,1H3
InChIKeyRRXQOPHFOFYJIO-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.24
Rot. Bonds4

About 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66309472) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one
PubChem CID66309472
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNC1CCCCC1
InChIInChI=1S/C13H20BrN3O/c1-10-16-9-12(14)13(18)17(10)8-7-15-11-5-3-2-4-6-11/h9,11,15H,2-8H2,1H3
InChIKeyRRXQOPHFOFYJIO-UHFFFAOYSA-N
XLogP2.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one (CID 66309472) is 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCNC1CCCCC1.
What is the InChIKey of 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is RRXQOPHFOFYJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-10-16-9-12(14)13(18)17(10)8-7-15-11-5-3-2-4-6-11/h9,11,15H,2-8H2,1H3.
What are the key properties of 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 314.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).