5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine

C31H42N2O — CID 19991217

IUPAC5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C31H42N2O/c1-4-6-8-10-12-14-26-23-32-31(33-24-26)29-17-15-27(16-18-29)28-19-21-30(22-20-28)34-25(3)13-11-9-7-5-2/h15-25H,4-14H2,1-3H3
InChIKeyJHXCQCCDEGFSJL-UHFFFAOYSA-N
MW458.69 g/mol
LogP9.06
Rot. Bonds15

About 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine

5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine (PubChem CID 19991217) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
PubChem CID19991217
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C31H42N2O/c1-4-6-8-10-12-14-26-23-32-31(33-24-26)29-17-15-27(16-18-29)28-19-21-30(22-20-28)34-25(3)13-11-9-7-5-2/h15-25H,4-14H2,1-3H3
InChIKeyJHXCQCCDEGFSJL-UHFFFAOYSA-N
XLogP9.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)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-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
CID 67826945
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
7-[2-(4-decoxyphenyl)pyrimidin-5-yl]heptan-2-yloxy-trimethylsilane
CID 139657691
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
CID 14388357
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-decyl-5-[4-[(2R)-octan-2-yl]oxyphenyl]pyridine
CID 18632504
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine?
The IUPAC name of 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine (CID 19991217) is 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine?
The InChIKey is JHXCQCCDEGFSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O/c1-4-6-8-10-12-14-26-23-32-31(33-24-26)29-17-15-27(16-18-29)28-19-21-30(22-20-28)34-25(3)13-11-9-7-5-2/h15-25H,4-14H2,1-3H3.
What are the key properties of 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine?
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine has a molecular weight of 458.69 g/mol, XLogP of 9.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine is sourced from PubChem (CID 19991217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).