5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine

C16H21FN2O — CID 86001387

IUPAC5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(C2CCCC(C)C2)c1F
InChIInChI=1S/C16H21FN2O/c1-3-4-5-9-20-16-14(17)15(18-11-19-16)13-8-6-7-12(2)10-13/h11-13H,3,6-10H2,1-2H3
InChIKeyKOPNEARSEYBELG-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.70
Rot. Bonds3

About 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine

5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine (PubChem CID 86001387) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine.

Molecular Properties

Compound Name5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine
PubChem CID86001387
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(C2CCCC(C)C2)c1F
InChIInChI=1S/C16H21FN2O/c1-3-4-5-9-20-16-14(17)15(18-11-19-16)13-8-6-7-12(2)10-13/h11-13H,3,6-10H2,1-2H3
InChIKeyKOPNEARSEYBELG-UHFFFAOYSA-N
XLogP3.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.70
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-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine?
The IUPAC name of 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine (CID 86001387) is 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine.
What is the SMILES notation for 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine?
The canonical SMILES for 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine is CCC#CCOc1ncnc(C2CCCC(C)C2)c1F.
What is the InChIKey of 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine?
The InChIKey is KOPNEARSEYBELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-3-4-5-9-20-16-14(17)15(18-11-19-16)13-8-6-7-12(2)10-13/h11-13H,3,6-10H2,1-2H3.
What are the key properties of 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine?
5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine has a molecular weight of 276.35 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine is sourced from PubChem (CID 86001387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).