5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine

C15H20FN3O — CID 11507380

IUPAC5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(N2CCCC(C)C2)c1F
InChIInChI=1S/C15H20FN3O/c1-3-4-5-9-20-15-13(16)14(17-11-18-15)19-8-6-7-12(2)10-19/h11-12H,3,6-10H2,1-2H3
InChIKeyJBOWASKVFHYMIE-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.64
Rot. Bonds3

About 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine

5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine (PubChem CID 11507380) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine.

Molecular Properties

Compound Name5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine
PubChem CID11507380
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(N2CCCC(C)C2)c1F
InChIInChI=1S/C15H20FN3O/c1-3-4-5-9-20-15-13(16)14(17-11-18-15)19-8-6-7-12(2)10-19/h11-12H,3,6-10H2,1-2H3
InChIKeyJBOWASKVFHYMIE-UHFFFAOYSA-N
XLogP2.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine?
The IUPAC name of 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine (CID 11507380) is 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine.
What is the SMILES notation for 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine?
The canonical SMILES for 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine is CCC#CCOc1ncnc(N2CCCC(C)C2)c1F.
What is the InChIKey of 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine?
The InChIKey is JBOWASKVFHYMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-3-4-5-9-20-15-13(16)14(17-11-18-15)19-8-6-7-12(2)10-19/h11-12H,3,6-10H2,1-2H3.
What are the key properties of 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine?
5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine has a molecular weight of 277.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-methylpiperidin-1-yl)-6-pent-2-ynoxypyrimidine is sourced from PubChem (CID 11507380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).