5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine

C27H40N2O — CID 54411281

IUPAC5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine
SMILESCCC=CCCCCOc1ccc(-c2ncc(CCCCC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-4-6-7-8-9-13-20-30-26-18-16-25(17-19-26)27-28-21-24(22-29-27)15-12-10-11-14-23(3)5-2/h6-7,16-19,21-23H,4-5,8-15,20H2,1-3H3/t23-/m0/s1
InChIKeyVUIDIZLOPWOZEB-QHCPKHFHSA-N
MW408.63 g/mol
LogP7.81
Rot. Bonds15

About 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine

5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine (PubChem CID 54411281) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine
PubChem CID54411281
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine
SMILESCCC=CCCCCOc1ccc(-c2ncc(CCCCC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-4-6-7-8-9-13-20-30-26-18-16-25(17-19-26)27-28-21-24(22-29-27)15-12-10-11-14-23(3)5-2/h6-7,16-19,21-23H,4-5,8-15,20H2,1-3H3/t23-/m0/s1
InChIKeyVUIDIZLOPWOZEB-QHCPKHFHSA-N
XLogP7.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.81
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-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834814
2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
CID 54280383
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690
2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
CID 67948351
2-(4-hept-1-enoxyphenyl)-5-(5-methylheptyl)pyrimidine
CID 67864817
2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine
CID 19834787
5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine
CID 67865092
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285

Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine?
The IUPAC name of 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine (CID 54411281) is 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine is CCC=CCCCCOc1ccc(-c2ncc(CCCCC[C@@H](C)CC)cn2)cc1.
What is the InChIKey of 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine?
The InChIKey is VUIDIZLOPWOZEB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H40N2O/c1-4-6-7-8-9-13-20-30-26-18-16-25(17-19-26)27-28-21-24(22-29-27)15-12-10-11-14-23(3)5-2/h6-7,16-19,21-23H,4-5,8-15,20H2,1-3H3/t23-/m0/s1.
What are the key properties of 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine?
5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine has a molecular weight of 408.63 g/mol, XLogP of 7.81, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine is sourced from PubChem (CID 54411281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).