5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine

C24H35FN2 — CID 19008446

IUPAC5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
SMILESCCCCCCCc1ncc(-c2ccc(CCCCCCC)c(F)c2)cn1
InChIInChI=1S/C24H35FN2/c1-3-5-7-9-11-13-20-15-16-21(17-23(20)25)22-18-26-24(27-19-22)14-12-10-8-6-4-2/h15-19H,3-14H2,1-2H3
InChIKeyIDYFFYZQVQBERV-UHFFFAOYSA-N
MW370.56 g/mol
LogP7.31
Rot. Bonds13

About 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine

5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine (PubChem CID 19008446) has the molecular formula C24H35FN2 and a molecular weight of 370.56 g/mol. Its IUPAC name is 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine.

Molecular Properties

Compound Name5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
PubChem CID19008446
Molecular FormulaC24H35FN2
Molecular Weight370.56 g/mol
Exact Mass370.28
IUPAC Name5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
SMILESCCCCCCCc1ncc(-c2ccc(CCCCCCC)c(F)c2)cn1
InChIInChI=1S/C24H35FN2/c1-3-5-7-9-11-13-20-15-16-21(17-23(20)25)22-18-26-24(27-19-22)14-12-10-8-6-4-2/h15-19H,3-14H2,1-2H3
InChIKeyIDYFFYZQVQBERV-UHFFFAOYSA-N
XLogP7.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile
CID 21270880
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
5-[4-(3-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765518
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
5-bromo-2-(3-fluoro-4-hexylphenyl)pyridine
CID 139662086
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706
2,4-difluoro-1-pentylbenzene
CID 20770613
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
CID 59194506

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine?
The IUPAC name of 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine (CID 19008446) is 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine.
What is the SMILES notation for 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine?
The canonical SMILES for 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine is CCCCCCCc1ncc(-c2ccc(CCCCCCC)c(F)c2)cn1.
What is the InChIKey of 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine?
The InChIKey is IDYFFYZQVQBERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2/c1-3-5-7-9-11-13-20-15-16-21(17-23(20)25)22-18-26-24(27-19-22)14-12-10-8-6-4-2/h15-19H,3-14H2,1-2H3.
What are the key properties of 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine?
5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine has a molecular weight of 370.56 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine is sourced from PubChem (CID 19008446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).