5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine

C34H46N2O — CID 19834814

IUPAC5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
SMILESC=CCCCCCCCOc1ccc(-c2ncc(-c3ccc(CCCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O/c1-4-6-7-8-9-10-14-25-37-33-23-21-31(22-24-33)34-35-26-32(27-36-34)30-19-17-29(18-20-30)16-13-11-12-15-28(3)5-2/h4,17-24,26-28H,1,5-16,25H2,2-3H3
InChIKeyTZJBEBSREVNART-UHFFFAOYSA-N
MW498.76 g/mol
LogP9.86
Rot. Bonds18

About 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine

5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine (PubChem CID 19834814) has the molecular formula C34H46N2O and a molecular weight of 498.76 g/mol. Its IUPAC name is 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
PubChem CID19834814
Molecular FormulaC34H46N2O
Molecular Weight498.76 g/mol
Exact Mass498.36
IUPAC Name5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
SMILESC=CCCCCCCCOc1ccc(-c2ncc(-c3ccc(CCCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O/c1-4-6-7-8-9-10-14-25-37-33-23-21-31(22-24-33)34-35-26-32(27-36-34)30-19-17-29(18-20-30)16-13-11-12-15-28(3)5-2/h4,17-24,26-28H,1,5-16,25H2,2-3H3
InChIKeyTZJBEBSREVNART-UHFFFAOYSA-N
XLogP9.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine
CID 19834787
5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834812
5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine
CID 54209739
2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine
CID 19834831
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine
CID 54411281
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017254
5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017238
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
The IUPAC name of 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine (CID 19834814) is 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine is C=CCCCCCCCOc1ccc(-c2ncc(-c3ccc(CCCCCC(C)CC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
The InChIKey is TZJBEBSREVNART-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O/c1-4-6-7-8-9-10-14-25-37-33-23-21-31(22-24-33)34-35-26-32(27-36-34)30-19-17-29(18-20-30)16-13-11-12-15-28(3)5-2/h4,17-24,26-28H,1,5-16,25H2,2-3H3.
What are the key properties of 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine has a molecular weight of 498.76 g/mol, XLogP of 9.86, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine is sourced from PubChem (CID 19834814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).