2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine

C24H25FN2O — CID 70128996

IUPAC2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
SMILESC=CCOc1ccc2cc(-c3cnc(C=CCCCC(C)F)nc3)ccc2c1
InChIInChI=1S/C24H25FN2O/c1-3-13-28-23-12-11-19-14-20(9-10-21(19)15-23)22-16-26-24(27-17-22)8-6-4-5-7-18(2)25/h3,6,8-12,14-18H,1,4-5,7,13H2,2H3
InChIKeyXTODSILSCWKSSJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.40
Rot. Bonds9

About 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine

2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine (PubChem CID 70128996) has the molecular formula C24H25FN2O and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
PubChem CID70128996
Molecular FormulaC24H25FN2O
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
SMILESC=CCOc1ccc2cc(-c3cnc(C=CCCCC(C)F)nc3)ccc2c1
InChIInChI=1S/C24H25FN2O/c1-3-13-28-23-12-11-19-14-20(9-10-21(19)15-23)22-16-26-24(27-17-22)8-6-4-5-7-18(2)25/h3,6,8-12,14-18H,1,4-5,7,13H2,2H3
InChIKeyXTODSILSCWKSSJ-UHFFFAOYSA-N
XLogP6.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.40
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 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The IUPAC name of 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine (CID 70128996) is 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The canonical SMILES for 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine is C=CCOc1ccc2cc(-c3cnc(C=CCCCC(C)F)nc3)ccc2c1.
What is the InChIKey of 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
The InChIKey is XTODSILSCWKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O/c1-3-13-28-23-12-11-19-14-20(9-10-21(19)15-23)22-16-26-24(27-17-22)8-6-4-5-7-18(2)25/h3,6,8-12,14-18H,1,4-5,7,13H2,2H3.
What are the key properties of 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine?
2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine has a molecular weight of 376.48 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 70128996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).