5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine

C24H27FN2O — CID 70129841

IUPAC5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
SMILESC=CCOc1ccc2cc(-c3ncc(CCCCCC(C)F)cn3)ccc2c1
InChIInChI=1S/C24H27FN2O/c1-3-13-28-23-12-11-20-14-22(10-9-21(20)15-23)24-26-16-19(17-27-24)8-6-4-5-7-18(2)25/h3,9-12,14-18H,1,4-8,13H2,2H3
InChIKeyFMMCNWADPNGKAN-UHFFFAOYSA-N
MW378.49 g/mol
LogP6.32
Rot. Bonds10

About 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine

5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine (PubChem CID 70129841) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
PubChem CID70129841
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
SMILESC=CCOc1ccc2cc(-c3ncc(CCCCCC(C)F)cn3)ccc2c1
InChIInChI=1S/C24H27FN2O/c1-3-13-28-23-12-11-20-14-22(10-9-21(20)15-23)24-26-16-19(17-27-24)8-6-4-5-7-18(2)25/h3,9-12,14-18H,1,4-8,13H2,2H3
InChIKeyFMMCNWADPNGKAN-UHFFFAOYSA-N
XLogP6.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The IUPAC name of 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine (CID 70129841) is 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The canonical SMILES for 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine is C=CCOc1ccc2cc(-c3ncc(CCCCCC(C)F)cn3)ccc2c1.
What is the InChIKey of 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The InChIKey is FMMCNWADPNGKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-3-13-28-23-12-11-20-14-22(10-9-21(20)15-23)24-26-16-19(17-27-24)8-6-4-5-7-18(2)25/h3,9-12,14-18H,1,4-8,13H2,2H3.
What are the key properties of 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine has a molecular weight of 378.49 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 70129841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).