2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine

C28H36N2O — CID 20805388

IUPAC2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C28H36N2O/c1-4-6-7-8-9-23-10-12-25(13-11-23)28-29-20-26(21-30-28)24-14-16-27(17-15-24)31-19-18-22(3)5-2/h10-17,20-22H,4-9,18-19H2,1-3H3
InChIKeyOEARNEXTVZKVJX-UHFFFAOYSA-N
MW416.61 g/mol
LogP7.75
Rot. Bonds12

About 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine

2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine (PubChem CID 20805388) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
PubChem CID20805388
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C28H36N2O/c1-4-6-7-8-9-23-10-12-25(13-11-23)28-29-20-26(21-30-28)24-14-16-27(17-15-24)31-19-18-22(3)5-2/h10-17,20-22H,4-9,18-19H2,1-3H3
InChIKeyOEARNEXTVZKVJX-UHFFFAOYSA-N
XLogP7.75
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 67815863
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834814
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine
CID 19834787
5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine?
The IUPAC name of 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine (CID 20805388) is 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine?
The canonical SMILES for 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine is CCCCCCc1ccc(-c2ncc(-c3ccc(OCCC(C)CC)cc3)cn2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine?
The InChIKey is OEARNEXTVZKVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-4-6-7-8-9-23-10-12-25(13-11-23)28-29-20-26(21-30-28)24-14-16-27(17-15-24)31-19-18-22(3)5-2/h10-17,20-22H,4-9,18-19H2,1-3H3.
What are the key properties of 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine?
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine has a molecular weight of 416.61 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine is sourced from PubChem (CID 20805388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).