5-tridecoxy-2-(4-tridecylphenyl)pyrimidine

C36H60N2O — CID 19863107

IUPAC5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCCCCCC)cc2)nc1
InChIInChI=1S/C36H60N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-26-28-34(29-27-33)36-37-31-35(32-38-36)39-30-24-22-20-18-16-14-12-10-8-6-4-2/h26-29,31-32H,3-25,30H2,1-2H3
InChIKeyWBTPPOZTCIOAGF-UHFFFAOYSA-N
MW536.89 g/mol
LogP11.69
Rot. Bonds26

About 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine

5-tridecoxy-2-(4-tridecylphenyl)pyrimidine (PubChem CID 19863107) has the molecular formula C36H60N2O and a molecular weight of 536.89 g/mol. Its IUPAC name is 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine.

Molecular Properties

Compound Name5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
PubChem CID19863107
Molecular FormulaC36H60N2O
Molecular Weight536.89 g/mol
Exact Mass536.47
IUPAC Name5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCCCCCC)cc2)nc1
InChIInChI=1S/C36H60N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-26-28-34(29-27-33)36-37-31-35(32-38-36)39-30-24-22-20-18-16-14-12-10-8-6-4-2/h26-29,31-32H,3-25,30H2,1-2H3
InChIKeyWBTPPOZTCIOAGF-UHFFFAOYSA-N
XLogP11.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-tridecoxy-2-(4-tridecylphenyl)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

2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
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
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436

Frequently Asked Questions

What is the IUPAC name of 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine?
The IUPAC name of 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine (CID 19863107) is 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine.
What is the SMILES notation for 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine?
The canonical SMILES for 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine is CCCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCCCCCC)cc2)nc1.
What is the InChIKey of 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine?
The InChIKey is WBTPPOZTCIOAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-26-28-34(29-27-33)36-37-31-35(32-38-36)39-30-24-22-20-18-16-14-12-10-8-6-4-2/h26-29,31-32H,3-25,30H2,1-2H3.
What are the key properties of 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine?
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine has a molecular weight of 536.89 g/mol, XLogP of 11.69, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tridecoxy-2-(4-tridecylphenyl)pyrimidine is sourced from PubChem (CID 19863107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).