N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine

C13H20BrN3O — CID 102637637

IUPACN-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine
SMILESCCOc1cc(N(C)C2CCCCC2Br)ncn1
InChIInChI=1S/C13H20BrN3O/c1-3-18-13-8-12(15-9-16-13)17(2)11-7-5-4-6-10(11)14/h8-11H,3-7H2,1-2H3
InChIKeyGHAJHOXRZIQXRJ-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.02
Rot. Bonds4

About N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine

N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine (PubChem CID 102637637) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine
PubChem CID102637637
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine
SMILESCCOc1cc(N(C)C2CCCCC2Br)ncn1
InChIInChI=1S/C13H20BrN3O/c1-3-18-13-8-12(15-9-16-13)17(2)11-7-5-4-6-10(11)14/h8-11H,3-7H2,1-2H3
InChIKeyGHAJHOXRZIQXRJ-UHFFFAOYSA-N
XLogP3.02
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine 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 N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine?
The IUPAC name of N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine (CID 102637637) is N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine?
The canonical SMILES for N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine is CCOc1cc(N(C)C2CCCCC2Br)ncn1.
What is the InChIKey of N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine?
The InChIKey is GHAJHOXRZIQXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-18-13-8-12(15-9-16-13)17(2)11-7-5-4-6-10(11)14/h8-11H,3-7H2,1-2H3.
What are the key properties of N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine?
N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine has a molecular weight of 314.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-6-ethoxy-N-methylpyrimidin-4-amine is sourced from PubChem (CID 102637637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).