2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine

C23H33FN2 — CID 139691673

IUPAC2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CCCC(C)F)cc2)nc1
InChIInChI=1S/C23H33FN2/c1-3-4-5-6-7-8-11-21-17-25-23(26-18-21)22-15-13-20(14-16-22)12-9-10-19(2)24/h13-19H,3-12H2,1-2H3
InChIKeyJMRXHLWWGVRAQH-UHFFFAOYSA-N
MW356.53 g/mol
LogP6.73
Rot. Bonds12

About 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine

2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine (PubChem CID 139691673) has the molecular formula C23H33FN2 and a molecular weight of 356.53 g/mol. Its IUPAC name is 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
PubChem CID139691673
Molecular FormulaC23H33FN2
Molecular Weight356.53 g/mol
Exact Mass356.26
IUPAC Name2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CCCC(C)F)cc2)nc1
InChIInChI=1S/C23H33FN2/c1-3-4-5-6-7-8-11-21-17-25-23(26-18-21)22-15-13-20(14-16-22)12-9-10-19(2)24/h13-19H,3-12H2,1-2H3
InChIKeyJMRXHLWWGVRAQH-UHFFFAOYSA-N
XLogP6.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.73
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

2-[4-(4-fluoropentyl)phenyl]-5-nonylpyrimidine
CID 139691675
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine (CID 139691673) is 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(CCCC(C)F)cc2)nc1.
What is the InChIKey of 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine?
The InChIKey is JMRXHLWWGVRAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2/c1-3-4-5-6-7-8-11-21-17-25-23(26-18-21)22-15-13-20(14-16-22)12-9-10-19(2)24/h13-19H,3-12H2,1-2H3.
What are the key properties of 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine?
2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine has a molecular weight of 356.53 g/mol, XLogP of 6.73, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 139691673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).