5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine

C28H44N2O2 — CID 14388357

IUPAC5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCCCC(C)OCCC)cc2)nc1
InChIInChI=1S/C28H44N2O2/c1-4-6-7-8-9-10-11-12-15-25-22-29-28(30-23-25)26-16-18-27(19-17-26)32-21-13-14-24(3)31-20-5-2/h16-19,22-24H,4-15,20-21H2,1-3H3
InChIKeyZDOFHUZYRYWYAT-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.80
Rot. Bonds18

About 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine

5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine (PubChem CID 14388357) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
PubChem CID14388357
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCCCC(C)OCCC)cc2)nc1
InChIInChI=1S/C28H44N2O2/c1-4-6-7-8-9-10-11-12-15-25-22-29-28(30-23-25)26-16-18-27(19-17-26)32-21-13-14-24(3)31-20-5-2/h16-19,22-24H,4-15,20-21H2,1-3H3
InChIKeyZDOFHUZYRYWYAT-UHFFFAOYSA-N
XLogP7.80
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.80
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

2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
7-[2-(4-decoxyphenyl)pyrimidin-5-yl]heptan-2-yloxy-trimethylsilane
CID 139657691
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine (CID 14388357) is 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(OCCCC(C)OCCC)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine?
The InChIKey is ZDOFHUZYRYWYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-4-6-7-8-9-10-11-12-15-25-22-29-28(30-23-25)26-16-18-27(19-17-26)32-21-13-14-24(3)31-20-5-2/h16-19,22-24H,4-15,20-21H2,1-3H3.
What are the key properties of 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine?
5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine has a molecular weight of 440.67 g/mol, XLogP of 7.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine is sourced from PubChem (CID 14388357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).