2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine

C21H29FN2O — CID 21270951

IUPAC2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(CCCCC)cn2)cc1F
InChIInChI=1S/C21H29FN2O/c1-3-5-7-9-13-25-20-12-11-18(14-19(20)22)21-23-15-17(16-24-21)10-8-6-4-2/h11-12,14-16H,3-10,13H2,1-2H3
InChIKeyBRISGRLVBZRGAZ-UHFFFAOYSA-N
MW344.47 g/mol
LogP5.97
Rot. Bonds11

About 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine

2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine (PubChem CID 21270951) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine.

Molecular Properties

Compound Name2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
PubChem CID21270951
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC Name2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(CCCCC)cn2)cc1F
InChIInChI=1S/C21H29FN2O/c1-3-5-7-9-13-25-20-12-11-18(14-19(20)22)21-23-15-17(16-24-21)10-8-6-4-2/h11-12,14-16H,3-10,13H2,1-2H3
InChIKeyBRISGRLVBZRGAZ-UHFFFAOYSA-N
XLogP5.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
CID 19380661
2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
CID 19380741
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 173349617
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19105691
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine?
The IUPAC name of 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine (CID 21270951) is 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine.
What is the SMILES notation for 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine?
The canonical SMILES for 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine is CCCCCCOc1ccc(-c2ncc(CCCCC)cn2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine?
The InChIKey is BRISGRLVBZRGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-3-5-7-9-13-25-20-12-11-18(14-19(20)22)21-23-15-17(16-24-21)10-8-6-4-2/h11-12,14-16H,3-10,13H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine?
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine has a molecular weight of 344.47 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine is sourced from PubChem (CID 21270951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).