5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine

C27H42N2O2 — CID 19869285

IUPAC5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C27H42N2O2/c1-4-6-7-8-9-12-19-30-25-17-15-24(16-18-25)27-28-21-26(22-29-27)31-20-13-10-11-14-23(3)5-2/h15-18,21-23H,4-14,19-20H2,1-3H3
InChIKeyAZTWERURNVTTFC-UHFFFAOYSA-N
MW426.65 g/mol
LogP7.87
Rot. Bonds17

About 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine

5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine (PubChem CID 19869285) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
PubChem CID19869285
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C27H42N2O2/c1-4-6-7-8-9-12-19-30-25-17-15-24(16-18-25)27-28-21-26(22-29-27)31-20-13-10-11-14-23(3)5-2/h15-18,21-23H,4-14,19-20H2,1-3H3
InChIKeyAZTWERURNVTTFC-UHFFFAOYSA-N
XLogP7.87
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine
CID 70437697
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine (CID 19869285) is 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(OCCCCCC(C)CC)cn2)cc1.
What is the InChIKey of 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine?
The InChIKey is AZTWERURNVTTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-4-6-7-8-9-12-19-30-25-17-15-24(16-18-25)27-28-21-26(22-29-27)31-20-13-10-11-14-23(3)5-2/h15-18,21-23H,4-14,19-20H2,1-3H3.
What are the key properties of 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine?
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine has a molecular weight of 426.65 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine is sourced from PubChem (CID 19869285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).