2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine

C27H42N2O3 — CID 23180675

IUPAC2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
SMILESCCCCCOCCCOc1cnc(-c2ccc(OCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C27H42N2O3/c1-4-6-9-17-30-18-11-20-32-26-21-28-27(29-22-26)24-13-15-25(16-14-24)31-19-10-7-8-12-23(3)5-2/h13-16,21-23H,4-12,17-20H2,1-3H3
InChIKeyXZKNROWLJUFDKI-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.10
Rot. Bonds18

About 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine

2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine (PubChem CID 23180675) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine.

Molecular Properties

Compound Name2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
PubChem CID23180675
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
SMILESCCCCCOCCCOc1cnc(-c2ccc(OCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C27H42N2O3/c1-4-6-9-17-30-18-11-20-32-26-21-28-27(29-22-26)24-13-15-25(16-14-24)31-19-10-7-8-12-23(3)5-2/h13-16,21-23H,4-12,17-20H2,1-3H3
InChIKeyXZKNROWLJUFDKI-UHFFFAOYSA-N
XLogP7.10
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
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
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine?
The IUPAC name of 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine (CID 23180675) is 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine.
What is the SMILES notation for 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine?
The canonical SMILES for 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine is CCCCCOCCCOc1cnc(-c2ccc(OCCCCCC(C)CC)cc2)nc1.
What is the InChIKey of 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine?
The InChIKey is XZKNROWLJUFDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-4-6-9-17-30-18-11-20-32-26-21-28-27(29-22-26)24-13-15-25(16-14-24)31-19-10-7-8-12-23(3)5-2/h13-16,21-23H,4-12,17-20H2,1-3H3.
What are the key properties of 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine?
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine has a molecular weight of 442.64 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine is sourced from PubChem (CID 23180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).