6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine

C13H20BrN3O — CID 106196870

IUPAC6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine
SMILESC=C(C)COCCNc1cc(Br)nc(C(C)C)n1
InChIInChI=1S/C13H20BrN3O/c1-9(2)8-18-6-5-15-12-7-11(14)16-13(17-12)10(3)4/h7,10H,1,5-6,8H2,2-4H3,(H,15,16,17)
InChIKeyJCACMECSKGZVAV-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.37
Rot. Bonds7

About 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine

6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine (PubChem CID 106196870) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine
PubChem CID106196870
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine
SMILESC=C(C)COCCNc1cc(Br)nc(C(C)C)n1
InChIInChI=1S/C13H20BrN3O/c1-9(2)8-18-6-5-15-12-7-11(14)16-13(17-12)10(3)4/h7,10H,1,5-6,8H2,2-4H3,(H,15,16,17)
InChIKeyJCACMECSKGZVAV-UHFFFAOYSA-N
XLogP3.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-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 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine (CID 106196870) is 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine is C=C(C)COCCNc1cc(Br)nc(C(C)C)n1.
What is the InChIKey of 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is JCACMECSKGZVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9(2)8-18-6-5-15-12-7-11(14)16-13(17-12)10(3)4/h7,10H,1,5-6,8H2,2-4H3,(H,15,16,17).
What are the key properties of 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine?
6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 314.23 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 106196870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).