2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine

C26H25FN2O — CID 67636379

IUPAC2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
SMILESC=CCOc1ccc(-c2cc(-c3ncccn3)ccc2C#CCCCC(C)F)cc1
InChIInChI=1S/C26H25FN2O/c1-3-18-30-24-14-12-22(13-15-24)25-19-23(26-28-16-7-17-29-26)11-10-21(25)9-6-4-5-8-20(2)27/h3,7,10-17,19-20H,1,4-5,8,18H2,2H3
InChIKeyLEWJPGNNMMQYCM-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.26
Rot. Bonds8

About 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine

2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine (PubChem CID 67636379) has the molecular formula C26H25FN2O and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
PubChem CID67636379
Molecular FormulaC26H25FN2O
Molecular Weight400.50 g/mol
Exact Mass400.20
IUPAC Name2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
SMILESC=CCOc1ccc(-c2cc(-c3ncccn3)ccc2C#CCCCC(C)F)cc1
InChIInChI=1S/C26H25FN2O/c1-3-18-30-24-14-12-22(13-15-24)25-19-23(26-28-16-7-17-29-26)11-10-21(25)9-6-4-5-8-20(2)27/h3,7,10-17,19-20H,1,4-5,8,18H2,2H3
InChIKeyLEWJPGNNMMQYCM-UHFFFAOYSA-N
XLogP6.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6-fluorohept-1-ynyl)phenyl]-3-(4-prop-2-enoxyphenyl)pyrazine
CID 67657277
2-[5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrazine
CID 67636520
5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine
CID 70128636
1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene
CID 67636516
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
2-[6-(6-fluorohept-1-ynyl)naphthalen-2-yl]-6-prop-2-enylpyridine
CID 67636736
3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline
CID 70127622
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
6-(6-fluorohept-1-ynyl)-2-prop-2-enylquinoxaline
CID 67637129
2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene
CID 174430446
2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
CID 70129649

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The IUPAC name of 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine (CID 67636379) is 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The canonical SMILES for 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine is C=CCOc1ccc(-c2cc(-c3ncccn3)ccc2C#CCCCC(C)F)cc1.
What is the InChIKey of 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The InChIKey is LEWJPGNNMMQYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O/c1-3-18-30-24-14-12-22(13-15-24)25-19-23(26-28-16-7-17-29-26)11-10-21(25)9-6-4-5-8-20(2)27/h3,7,10-17,19-20H,1,4-5,8,18H2,2H3.
What are the key properties of 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine has a molecular weight of 400.50 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine is sourced from PubChem (CID 67636379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).