4-cyclohexyl-6-pent-2-ynoxypyrimidine

C15H20N2O — CID 86001322

IUPAC4-cyclohexyl-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1cc(C2CCCCC2)ncn1
InChIInChI=1S/C15H20N2O/c1-2-3-7-10-18-15-11-14(16-12-17-15)13-8-5-4-6-9-13/h11-13H,2,4-6,8-10H2,1H3
InChIKeyXFINPBHWGCQRMJ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.32
Rot. Bonds3

About 4-cyclohexyl-6-pent-2-ynoxypyrimidine

4-cyclohexyl-6-pent-2-ynoxypyrimidine (PubChem CID 86001322) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-cyclohexyl-6-pent-2-ynoxypyrimidine.

Molecular Properties

Compound Name4-cyclohexyl-6-pent-2-ynoxypyrimidine
PubChem CID86001322
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-cyclohexyl-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1cc(C2CCCCC2)ncn1
InChIInChI=1S/C15H20N2O/c1-2-3-7-10-18-15-11-14(16-12-17-15)13-8-5-4-6-9-13/h11-13H,2,4-6,8-10H2,1H3
InChIKeyXFINPBHWGCQRMJ-UHFFFAOYSA-N
XLogP3.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-6-pent-2-ynoxypyrimidine 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-cyclohexyl-6-pent-2-ynoxypyrimidine?
The IUPAC name of 4-cyclohexyl-6-pent-2-ynoxypyrimidine (CID 86001322) is 4-cyclohexyl-6-pent-2-ynoxypyrimidine.
What is the SMILES notation for 4-cyclohexyl-6-pent-2-ynoxypyrimidine?
The canonical SMILES for 4-cyclohexyl-6-pent-2-ynoxypyrimidine is CCC#CCOc1cc(C2CCCCC2)ncn1.
What is the InChIKey of 4-cyclohexyl-6-pent-2-ynoxypyrimidine?
The InChIKey is XFINPBHWGCQRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-3-7-10-18-15-11-14(16-12-17-15)13-8-5-4-6-9-13/h11-13H,2,4-6,8-10H2,1H3.
What are the key properties of 4-cyclohexyl-6-pent-2-ynoxypyrimidine?
4-cyclohexyl-6-pent-2-ynoxypyrimidine has a molecular weight of 244.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-pent-2-ynoxypyrimidine is sourced from PubChem (CID 86001322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).