5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine

C31H42N2O — CID 56996998

IUPAC5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC(CCC)c3ccccc3)cc2)nc1
InChIInChI=1S/C31H42N2O/c1-3-5-6-7-8-10-15-26-24-32-31(33-25-26)29-19-21-30(22-20-29)34-23-13-18-27(14-4-2)28-16-11-9-12-17-28/h9,11-12,16-17,19-22,24-25,27H,3-8,10,13-15,18,23H2,1-2H3
InChIKeyNWQLKAGEDOGMIL-UHFFFAOYSA-N
MW458.69 g/mol
LogP8.79
Rot. Bonds16

About 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine

5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine (PubChem CID 56996998) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine
PubChem CID56996998
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC(CCC)c3ccccc3)cc2)nc1
InChIInChI=1S/C31H42N2O/c1-3-5-6-7-8-10-15-26-24-32-31(33-25-26)29-19-21-30(22-20-29)34-23-13-18-27(14-4-2)28-16-11-9-12-17-28/h9,11-12,16-17,19-22,24-25,27H,3-8,10,13-15,18,23H2,1-2H3
InChIKeyNWQLKAGEDOGMIL-UHFFFAOYSA-N
XLogP8.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.79
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-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
CID 14388357
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine?
The IUPAC name of 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine (CID 56996998) is 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine?
The canonical SMILES for 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCCC(CCC)c3ccccc3)cc2)nc1.
What is the InChIKey of 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine?
The InChIKey is NWQLKAGEDOGMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O/c1-3-5-6-7-8-10-15-26-24-32-31(33-25-26)29-19-21-30(22-20-29)34-23-13-18-27(14-4-2)28-16-11-9-12-17-28/h9,11-12,16-17,19-22,24-25,27H,3-8,10,13-15,18,23H2,1-2H3.
What are the key properties of 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine?
5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine has a molecular weight of 458.69 g/mol, XLogP of 8.79, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine is sourced from PubChem (CID 56996998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).