2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine

C12H16N2O — CID 155118535

IUPAC2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine
SMILESC=COc1cnc(C(C)(C)C)nc1C=C
InChIInChI=1S/C12H16N2O/c1-6-9-10(15-7-2)8-13-11(14-9)12(3,4)5/h6-8H,1-2H2,3-5H3
InChIKeyINHNHDNNNFXQRP-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.94
Rot. Bonds3

About 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine

2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine (PubChem CID 155118535) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine
PubChem CID155118535
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine
SMILESC=COc1cnc(C(C)(C)C)nc1C=C
InChIInChI=1S/C12H16N2O/c1-6-9-10(15-7-2)8-13-11(14-9)12(3,4)5/h6-8H,1-2H2,3-5H3
InChIKeyINHNHDNNNFXQRP-UHFFFAOYSA-N
XLogP2.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine 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 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine?
The IUPAC name of 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine (CID 155118535) is 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine.
What is the SMILES notation for 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine?
The canonical SMILES for 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine is C=COc1cnc(C(C)(C)C)nc1C=C.
What is the InChIKey of 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine?
The InChIKey is INHNHDNNNFXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-6-9-10(15-7-2)8-13-11(14-9)12(3,4)5/h6-8H,1-2H2,3-5H3.
What are the key properties of 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine?
2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine has a molecular weight of 204.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethenoxy-4-ethenylpyrimidine is sourced from PubChem (CID 155118535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).