4-but-3-enoxy-6-chloro-5-methylpyrimidine

C9H11ClN2O — CID 63735872

IUPAC4-but-3-enoxy-6-chloro-5-methylpyrimidine
SMILESC=CCCOc1ncnc(Cl)c1C
InChIInChI=1S/C9H11ClN2O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h3,6H,1,4-5H2,2H3
InChIKeyWKMCRXROZXHNPJ-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.39
Rot. Bonds4

About 4-but-3-enoxy-6-chloro-5-methylpyrimidine

4-but-3-enoxy-6-chloro-5-methylpyrimidine (PubChem CID 63735872) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 4-but-3-enoxy-6-chloro-5-methylpyrimidine.

Molecular Properties

Compound Name4-but-3-enoxy-6-chloro-5-methylpyrimidine
PubChem CID63735872
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name4-but-3-enoxy-6-chloro-5-methylpyrimidine
SMILESC=CCCOc1ncnc(Cl)c1C
InChIInChI=1S/C9H11ClN2O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h3,6H,1,4-5H2,2H3
InChIKeyWKMCRXROZXHNPJ-UHFFFAOYSA-N
XLogP2.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-6-chloro-5-methylpyrimidine?
The IUPAC name of 4-but-3-enoxy-6-chloro-5-methylpyrimidine (CID 63735872) is 4-but-3-enoxy-6-chloro-5-methylpyrimidine.
What is the SMILES notation for 4-but-3-enoxy-6-chloro-5-methylpyrimidine?
The canonical SMILES for 4-but-3-enoxy-6-chloro-5-methylpyrimidine is C=CCCOc1ncnc(Cl)c1C.
What is the InChIKey of 4-but-3-enoxy-6-chloro-5-methylpyrimidine?
The InChIKey is WKMCRXROZXHNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h3,6H,1,4-5H2,2H3.
What are the key properties of 4-but-3-enoxy-6-chloro-5-methylpyrimidine?
4-but-3-enoxy-6-chloro-5-methylpyrimidine has a molecular weight of 198.65 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-6-chloro-5-methylpyrimidine is sourced from PubChem (CID 63735872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).