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

C30H38N2O — CID 19834812

IUPAC5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
SMILESC=CCCCCCCCOc1ccc(-c2ncc(-c3ccc(CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C30H38N2O/c1-4-6-7-8-9-10-11-20-33-29-18-16-27(17-19-29)30-31-22-28(23-32-30)26-14-12-25(13-15-26)21-24(3)5-2/h4,12-19,22-24H,1,5-11,20-21H2,2-3H3
InChIKeyHJYDGOHNTJZIKA-UHFFFAOYSA-N
MW442.65 g/mol
LogP8.30
Rot. Bonds14

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

5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine (PubChem CID 19834812) has the molecular formula C30H38N2O and a molecular weight of 442.65 g/mol. Its IUPAC name is 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
PubChem CID19834812
Molecular FormulaC30H38N2O
Molecular Weight442.65 g/mol
Exact Mass442.30
IUPAC Name5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
SMILESC=CCCCCCCCOc1ccc(-c2ncc(-c3ccc(CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C30H38N2O/c1-4-6-7-8-9-10-11-20-33-29-18-16-27(17-19-29)30-31-22-28(23-32-30)26-14-12-25(13-15-26)21-24(3)5-2/h4,12-19,22-24H,1,5-11,20-21H2,2-3H3
InChIKeyHJYDGOHNTJZIKA-UHFFFAOYSA-N
XLogP8.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 58.30
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-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834814
5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine
CID 54209739
2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine
CID 19834831
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine
CID 67948561
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388
1-ethyl-4-oct-7-enoxybenzene
CID 158431404
5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017254
5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017238
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
CID 158056138

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine (CID 19834812) is 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine is C=CCCCCCCCOc1ccc(-c2ncc(-c3ccc(CC(C)CC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
The InChIKey is HJYDGOHNTJZIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O/c1-4-6-7-8-9-10-11-20-33-29-18-16-27(17-19-29)30-31-22-28(23-32-30)26-14-12-25(13-15-26)21-24(3)5-2/h4,12-19,22-24H,1,5-11,20-21H2,2-3H3.
What are the key properties of 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine?
5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine has a molecular weight of 442.65 g/mol, XLogP of 8.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine is sourced from PubChem (CID 19834812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).