4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine

C11H15ClN2O — CID 86641179

IUPAC4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine
SMILESCCCCO/C=C/c1nc(Cl)ncc1C
InChIInChI=1S/C11H15ClN2O/c1-3-4-6-15-7-5-10-9(2)8-13-11(12)14-10/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyGZEDDIBVPPDQKH-FNORWQNLSA-N
MW226.71 g/mol
LogP3.23
Rot. Bonds5

About 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine

4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine (PubChem CID 86641179) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine.

Molecular Properties

Compound Name4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine
PubChem CID86641179
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine
SMILESCCCCO/C=C/c1nc(Cl)ncc1C
InChIInChI=1S/C11H15ClN2O/c1-3-4-6-15-7-5-10-9(2)8-13-11(12)14-10/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyGZEDDIBVPPDQKH-FNORWQNLSA-N
XLogP3.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine?
The IUPAC name of 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine (CID 86641179) is 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine.
What is the SMILES notation for 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine?
The canonical SMILES for 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine is CCCCO/C=C/c1nc(Cl)ncc1C.
What is the InChIKey of 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine?
The InChIKey is GZEDDIBVPPDQKH-FNORWQNLSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-3-4-6-15-7-5-10-9(2)8-13-11(12)14-10/h5,7-8H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine?
4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine has a molecular weight of 226.71 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-butoxyethenyl]-2-chloro-5-methylpyrimidine is sourced from PubChem (CID 86641179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).