5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine

C31H49FN2O — CID 18697288

IUPAC5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(C)CCCCC)cn2)cc1
InChIInChI=1S/C31H49FN2O/c1-4-6-8-9-10-12-16-27-18-20-28(21-19-27)31-33-24-30(25-34-31)35-23-22-29(32)17-13-15-26(3)14-11-7-5-2/h18-21,24-26,29H,4-17,22-23H2,1-3H3
InChIKeyVYYCHJWOHMRYEJ-UHFFFAOYSA-N
MW484.74 g/mol
LogP9.54
Rot. Bonds20

About 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine

5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine (PubChem CID 18697288) has the molecular formula C31H49FN2O and a molecular weight of 484.74 g/mol. Its IUPAC name is 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
PubChem CID18697288
Molecular FormulaC31H49FN2O
Molecular Weight484.74 g/mol
Exact Mass484.38
IUPAC Name5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(C)CCCCC)cn2)cc1
InChIInChI=1S/C31H49FN2O/c1-4-6-8-9-10-12-16-27-18-20-28(21-19-27)31-33-24-30(25-34-31)35-23-22-29(32)17-13-15-26(3)14-11-7-5-2/h18-21,24-26,29H,4-17,22-23H2,1-3H3
InChIKeyVYYCHJWOHMRYEJ-UHFFFAOYSA-N
XLogP9.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.74
LogP ≤ 59.54
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-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
5-(3-fluoro-5-methyldecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697001
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 139808152
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843
5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine?
The IUPAC name of 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine (CID 18697288) is 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine?
The canonical SMILES for 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine is CCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(C)CCCCC)cn2)cc1.
What is the InChIKey of 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine?
The InChIKey is VYYCHJWOHMRYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49FN2O/c1-4-6-8-9-10-12-16-27-18-20-28(21-19-27)31-33-24-30(25-34-31)35-23-22-29(32)17-13-15-26(3)14-11-7-5-2/h18-21,24-26,29H,4-17,22-23H2,1-3H3.
What are the key properties of 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine?
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine has a molecular weight of 484.74 g/mol, XLogP of 9.54, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 18697288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).