5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine

C33H44F2N2O — CID 19105691

IUPAC5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCC(F)CCCC)c(F)c3)nc2)cc1
InChIInChI=1S/C33H44F2N2O/c1-3-5-7-8-9-10-11-12-13-26-15-17-27(18-16-26)29-24-36-33(37-25-29)28-19-20-32(31(35)23-28)38-22-21-30(34)14-6-4-2/h15-20,23-25,30H,3-14,21-22H2,1-2H3
InChIKeyBAQJDKBKJRJTGT-UHFFFAOYSA-N
MW522.72 g/mol
LogP9.93
Rot. Bonds18

About 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine

5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine (PubChem CID 19105691) has the molecular formula C33H44F2N2O and a molecular weight of 522.72 g/mol. Its IUPAC name is 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
PubChem CID19105691
Molecular FormulaC33H44F2N2O
Molecular Weight522.72 g/mol
Exact Mass522.34
IUPAC Name5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCC(F)CCCC)c(F)c3)nc2)cc1
InChIInChI=1S/C33H44F2N2O/c1-3-5-7-8-9-10-11-12-13-26-15-17-27(18-16-26)29-24-36-33(37-25-29)28-19-20-32(31(35)23-28)38-22-21-30(34)14-6-4-2/h15-20,23-25,30H,3-14,21-22H2,1-2H3
InChIKeyBAQJDKBKJRJTGT-UHFFFAOYSA-N
XLogP9.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 59.93
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

2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
CID 19380741
2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
CID 19380661
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843

Frequently Asked Questions

What is the IUPAC name of 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine?
The IUPAC name of 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine (CID 19105691) is 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine?
The canonical SMILES for 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine is CCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCC(F)CCCC)c(F)c3)nc2)cc1.
What is the InChIKey of 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine?
The InChIKey is BAQJDKBKJRJTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N2O/c1-3-5-7-8-9-10-11-12-13-26-15-17-27(18-16-26)29-24-36-33(37-25-29)28-19-20-32(31(35)23-28)38-22-21-30(34)14-6-4-2/h15-20,23-25,30H,3-14,21-22H2,1-2H3.
What are the key properties of 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine?
5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine has a molecular weight of 522.72 g/mol, XLogP of 9.93, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine is sourced from PubChem (CID 19105691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).