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

C9H9ClN2O — CID 106794860

IUPAC4-but-3-ynoxy-6-chloro-5-methylpyrimidine
SMILESC#CCCOc1ncnc(Cl)c1C
InChIInChI=1S/C9H9ClN2O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h1,6H,4-5H2,2H3
InChIKeyZWMOBKWWJPTSRY-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.84
Rot. Bonds3

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

4-but-3-ynoxy-6-chloro-5-methylpyrimidine (PubChem CID 106794860) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 4-but-3-ynoxy-6-chloro-5-methylpyrimidine.

Molecular Properties

Compound Name4-but-3-ynoxy-6-chloro-5-methylpyrimidine
PubChem CID106794860
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name4-but-3-ynoxy-6-chloro-5-methylpyrimidine
SMILESC#CCCOc1ncnc(Cl)c1C
InChIInChI=1S/C9H9ClN2O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h1,6H,4-5H2,2H3
InChIKeyZWMOBKWWJPTSRY-UHFFFAOYSA-N
XLogP1.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
The IUPAC name of 4-but-3-ynoxy-6-chloro-5-methylpyrimidine (CID 106794860) is 4-but-3-ynoxy-6-chloro-5-methylpyrimidine.
What is the SMILES notation for 4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
The canonical SMILES for 4-but-3-ynoxy-6-chloro-5-methylpyrimidine is C#CCCOc1ncnc(Cl)c1C.
What is the InChIKey of 4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
The InChIKey is ZWMOBKWWJPTSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h1,6H,4-5H2,2H3.
What are the key properties of 4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
4-but-3-ynoxy-6-chloro-5-methylpyrimidine has a molecular weight of 196.64 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-6-chloro-5-methylpyrimidine is sourced from PubChem (CID 106794860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).