5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine

C29H36N2O — CID 67948561

IUPAC5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine
SMILESCCCCCCC=COc1ccc(-c2ncc(-c3ccc(CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O/c1-4-6-7-8-9-10-19-32-28-17-15-26(16-18-28)29-30-21-27(22-31-29)25-13-11-24(12-14-25)20-23(3)5-2/h10-19,21-23H,4-9,20H2,1-3H3
InChIKeyOUOHRIFTXOJQJZ-UHFFFAOYSA-N
MW428.62 g/mol
LogP8.26
Rot. Bonds12

About 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine

5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine (PubChem CID 67948561) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine
PubChem CID67948561
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine
SMILESCCCCCCC=COc1ccc(-c2ncc(-c3ccc(CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O/c1-4-6-7-8-9-10-19-32-28-17-15-26(16-18-28)29-30-21-27(22-31-29)25-13-11-24(12-14-25)20-23(3)5-2/h10-19,21-23H,4-9,20H2,1-3H3
InChIKeyOUOHRIFTXOJQJZ-UHFFFAOYSA-N
XLogP8.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
CID 70270301
5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
CID 19743414
2-(4-hept-1-enoxyphenyl)-5-(5-methylheptyl)pyrimidine
CID 67864817
2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
CID 67948351
5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834812
5-hexyl-2-[4-[4-(2-methylbutyl)phenyl]phenyl]pyrimidine
CID 19991105
5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
CID 18647454
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
CID 67948689
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388
[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
CID 67948554
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine (CID 67948561) is 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine is CCCCCCC=COc1ccc(-c2ncc(-c3ccc(CC(C)CC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine?
The InChIKey is OUOHRIFTXOJQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O/c1-4-6-7-8-9-10-19-32-28-17-15-26(16-18-28)29-30-21-27(22-31-29)25-13-11-24(12-14-25)20-23(3)5-2/h10-19,21-23H,4-9,20H2,1-3H3.
What are the key properties of 5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine?
5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine has a molecular weight of 428.62 g/mol, XLogP of 8.26, 12 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-oct-1-enoxyphenyl)pyrimidine is sourced from PubChem (CID 67948561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).