5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine

C26H27FN2O — CID 70127662

IUPAC5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)F)cc3)cn2)cc1
InChIInChI=1S/C26H27FN2O/c1-3-17-30-25-15-13-23(14-16-25)26-28-18-24(19-29-26)22-11-9-21(10-12-22)8-6-4-5-7-20(2)27/h3,6,8-16,18-20H,1,4-5,7,17H2,2H3
InChIKeyYACBZYHCYUSBSZ-UHFFFAOYSA-N
MW402.51 g/mol
LogP6.92
Rot. Bonds10

About 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine

5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine (PubChem CID 70127662) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
PubChem CID70127662
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)F)cc3)cn2)cc1
InChIInChI=1S/C26H27FN2O/c1-3-17-30-25-15-13-23(14-16-25)26-28-18-24(19-29-26)22-11-9-21(10-12-22)8-6-4-5-7-20(2)27/h3,6,8-16,18-20H,1,4-5,7,17H2,2H3
InChIKeyYACBZYHCYUSBSZ-UHFFFAOYSA-N
XLogP6.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.92
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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Related Compounds

2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
CID 70129649
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine
CID 70128519
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
CID 70126664
7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70262851
5-[4-[(E)-6-fluorohept-1-enyl]phenyl]-2-prop-2-enylpyridine
CID 70128764
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
CID 70128950
2-(6-fluorohept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127599
2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127597
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
The IUPAC name of 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine (CID 70127662) is 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine is C=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)F)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
The InChIKey is YACBZYHCYUSBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-3-17-30-25-15-13-23(14-16-25)26-28-18-24(19-29-26)22-11-9-21(10-12-22)8-6-4-5-7-20(2)27/h3,6,8-16,18-20H,1,4-5,7,17H2,2H3.
What are the key properties of 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine has a molecular weight of 402.51 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine is sourced from PubChem (CID 70127662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).