5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine

C28H42N2O3 — CID 139657569

IUPAC5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(CCCC(C)OC3CCCCO3)cc2)nc1
InChIInChI=1S/C28H42N2O3/c1-3-4-5-6-7-9-19-31-26-21-29-28(30-22-26)25-17-15-24(16-18-25)13-11-12-23(2)33-27-14-8-10-20-32-27/h15-18,21-23,27H,3-14,19-20H2,1-2H3
InChIKeyIPOSIAYZJZVJIP-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.14
Rot. Bonds15

About 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine

5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine (PubChem CID 139657569) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine
PubChem CID139657569
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(CCCC(C)OC3CCCCO3)cc2)nc1
InChIInChI=1S/C28H42N2O3/c1-3-4-5-6-7-9-19-31-26-21-29-28(30-22-26)25-17-15-24(16-18-25)13-11-12-23(2)33-27-14-8-10-20-32-27/h15-18,21-23,27H,3-14,19-20H2,1-2H3
InChIKeyIPOSIAYZJZVJIP-UHFFFAOYSA-N
XLogP7.14
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657254
2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
CID 139657325
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203

Frequently Asked Questions

What is the IUPAC name of 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine?
The IUPAC name of 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine (CID 139657569) is 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine.
What is the SMILES notation for 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine?
The canonical SMILES for 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine is CCCCCCCCOc1cnc(-c2ccc(CCCC(C)OC3CCCCO3)cc2)nc1.
What is the InChIKey of 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine?
The InChIKey is IPOSIAYZJZVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-3-4-5-6-7-9-19-31-26-21-29-28(30-22-26)25-17-15-24(16-18-25)13-11-12-23(2)33-27-14-8-10-20-32-27/h15-18,21-23,27H,3-14,19-20H2,1-2H3.
What are the key properties of 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine?
5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine has a molecular weight of 454.66 g/mol, XLogP of 7.14, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine is sourced from PubChem (CID 139657569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).