5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine

C15H19ClN2O — CID 86001398

IUPAC5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(C2CCCCC2)c1Cl
InChIInChI=1S/C15H19ClN2O/c1-2-3-7-10-19-15-13(16)14(17-11-18-15)12-8-5-4-6-9-12/h11-12H,2,4-6,8-10H2,1H3
InChIKeyDOTXFBCLHYZLMD-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.97
Rot. Bonds3

About 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine

5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine (PubChem CID 86001398) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine.

Molecular Properties

Compound Name5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine
PubChem CID86001398
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(C2CCCCC2)c1Cl
InChIInChI=1S/C15H19ClN2O/c1-2-3-7-10-19-15-13(16)14(17-11-18-15)12-8-5-4-6-9-12/h11-12H,2,4-6,8-10H2,1H3
InChIKeyDOTXFBCLHYZLMD-UHFFFAOYSA-N
XLogP3.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine?
The IUPAC name of 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine (CID 86001398) is 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine.
What is the SMILES notation for 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine?
The canonical SMILES for 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine is CCC#CCOc1ncnc(C2CCCCC2)c1Cl.
What is the InChIKey of 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine?
The InChIKey is DOTXFBCLHYZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-2-3-7-10-19-15-13(16)14(17-11-18-15)12-8-5-4-6-9-12/h11-12H,2,4-6,8-10H2,1H3.
What are the key properties of 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine?
5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine has a molecular weight of 278.78 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclohexyl-6-pent-2-ynoxypyrimidine is sourced from PubChem (CID 86001398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).