2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine

C33H44N2O — CID 19834787

IUPAC2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine
SMILESC=CCCCCCCCCOc1ccc(-c2ncc(-c3ccc(CCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O/c1-4-6-7-8-9-10-11-12-24-36-32-22-20-30(21-23-32)33-34-25-31(26-35-33)29-18-16-28(17-19-29)15-13-14-27(3)5-2/h4,16-23,25-27H,1,5-15,24H2,2-3H3
InChIKeyWPPMIWAAKKBDAM-UHFFFAOYSA-N
MW484.73 g/mol
LogP9.47
Rot. Bonds17

About 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine

2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine (PubChem CID 19834787) has the molecular formula C33H44N2O and a molecular weight of 484.73 g/mol. Its IUPAC name is 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine
PubChem CID19834787
Molecular FormulaC33H44N2O
Molecular Weight484.73 g/mol
Exact Mass484.35
IUPAC Name2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine
SMILESC=CCCCCCCCCOc1ccc(-c2ncc(-c3ccc(CCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O/c1-4-6-7-8-9-10-11-12-24-36-32-22-20-30(21-23-32)33-34-25-31(26-35-33)29-18-16-28(17-19-29)15-13-14-27(3)5-2/h4,16-23,25-27H,1,5-15,24H2,2-3H3
InChIKeyWPPMIWAAKKBDAM-UHFFFAOYSA-N
XLogP9.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 59.47
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

5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834814
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 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine?
The IUPAC name of 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine (CID 19834787) is 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine is C=CCCCCCCCCOc1ccc(-c2ncc(-c3ccc(CCCC(C)CC)cc3)cn2)cc1.
What is the InChIKey of 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine?
The InChIKey is WPPMIWAAKKBDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O/c1-4-6-7-8-9-10-11-12-24-36-32-22-20-30(21-23-32)33-34-25-31(26-35-33)29-18-16-28(17-19-29)15-13-14-27(3)5-2/h4,16-23,25-27H,1,5-15,24H2,2-3H3.
What are the key properties of 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine?
2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine has a molecular weight of 484.73 g/mol, XLogP of 9.47, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine is sourced from PubChem (CID 19834787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).