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

C24H36N2O2 — CID 18997731

IUPAC5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(C)OCCC)cc2)nc1
InChIInChI=1S/C24H36N2O2/c1-4-6-7-8-9-10-11-21-17-25-24(26-18-21)22-12-14-23(15-13-22)28-19-20(3)27-16-5-2/h12-15,17-18,20H,4-11,16,19H2,1-3H3
InChIKeyOTLRBIXAWCFILD-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.24
Rot. Bonds14

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

5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine (PubChem CID 18997731) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
PubChem CID18997731
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(C)OCCC)cc2)nc1
InChIInChI=1S/C24H36N2O2/c1-4-6-7-8-9-10-11-21-17-25-24(26-18-21)22-12-14-23(15-13-22)28-19-20(3)27-16-5-2/h12-15,17-18,20H,4-11,16,19H2,1-3H3
InChIKeyOTLRBIXAWCFILD-UHFFFAOYSA-N
XLogP6.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.24
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-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
CID 14388357
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
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
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
CID 22913188
2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine
CID 70404361

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine?
The IUPAC name of 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine (CID 18997731) is 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine?
The canonical SMILES for 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(OCC(C)OCCC)cc2)nc1.
What is the InChIKey of 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine?
The InChIKey is OTLRBIXAWCFILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-4-6-7-8-9-10-11-21-17-25-24(26-18-21)22-12-14-23(15-13-22)28-19-20(3)27-16-5-2/h12-15,17-18,20H,4-11,16,19H2,1-3H3.
What are the key properties of 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine?
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine has a molecular weight of 384.56 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine is sourced from PubChem (CID 18997731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).