4-but-2-ynoxy-6-cyclohexylpyrimidine

C14H18N2O — CID 86001321

IUPAC4-but-2-ynoxy-6-cyclohexylpyrimidine
SMILESCC#CCOc1cc(C2CCCCC2)ncn1
InChIInChI=1S/C14H18N2O/c1-2-3-9-17-14-10-13(15-11-16-14)12-7-5-4-6-8-12/h10-12H,4-9H2,1H3
InChIKeyPOEPHQIUYQFFBD-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.93
Rot. Bonds3

About 4-but-2-ynoxy-6-cyclohexylpyrimidine

4-but-2-ynoxy-6-cyclohexylpyrimidine (PubChem CID 86001321) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-cyclohexylpyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-cyclohexylpyrimidine
PubChem CID86001321
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-but-2-ynoxy-6-cyclohexylpyrimidine
SMILESCC#CCOc1cc(C2CCCCC2)ncn1
InChIInChI=1S/C14H18N2O/c1-2-3-9-17-14-10-13(15-11-16-14)12-7-5-4-6-8-12/h10-12H,4-9H2,1H3
InChIKeyPOEPHQIUYQFFBD-UHFFFAOYSA-N
XLogP2.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-but-2-ynoxy-6-cyclohexylpyrimidine 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 4-but-2-ynoxy-6-cyclohexylpyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-cyclohexylpyrimidine (CID 86001321) is 4-but-2-ynoxy-6-cyclohexylpyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-cyclohexylpyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-cyclohexylpyrimidine is CC#CCOc1cc(C2CCCCC2)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-cyclohexylpyrimidine?
The InChIKey is POEPHQIUYQFFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-3-9-17-14-10-13(15-11-16-14)12-7-5-4-6-8-12/h10-12H,4-9H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-cyclohexylpyrimidine?
4-but-2-ynoxy-6-cyclohexylpyrimidine has a molecular weight of 230.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-6-cyclohexylpyrimidine is sourced from PubChem (CID 86001321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).