5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine

C31H48N2O3 — CID 67681607

IUPAC5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
SMILESCCCCCCCCC/C=C/COc1cnc(-c2ccc(OCCCCOCCCCC)cc2)nc1
InChIInChI=1S/C31H48N2O3/c1-3-5-7-8-9-10-11-12-13-15-24-36-30-26-32-31(33-27-30)28-18-20-29(21-19-28)35-25-17-16-23-34-22-14-6-4-2/h13,15,18-21,26-27H,3-12,14,16-17,22-25H2,1-2H3/b15-13+
InChIKeyDLOYQXNVVPTSHF-FYWRMAATSA-N
MW496.74 g/mol
LogP8.59
Rot. Bonds22

About 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine

5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine (PubChem CID 67681607) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
PubChem CID67681607
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC Name5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
SMILESCCCCCCCCC/C=C/COc1cnc(-c2ccc(OCCCCOCCCCC)cc2)nc1
InChIInChI=1S/C31H48N2O3/c1-3-5-7-8-9-10-11-12-13-15-24-36-30-26-32-31(33-27-30)28-18-20-29(21-19-28)35-25-17-16-23-34-22-14-6-4-2/h13,15,18-21,26-27H,3-12,14,16-17,22-25H2,1-2H3/b15-13+
InChIKeyDLOYQXNVVPTSHF-FYWRMAATSA-N
XLogP8.59
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine
CID 67681726
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
CID 54186036
5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
CID 54187842
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine
CID 67893925
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
CID 15452351
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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine?
The IUPAC name of 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine (CID 67681607) is 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine?
The canonical SMILES for 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine is CCCCCCCCC/C=C/COc1cnc(-c2ccc(OCCCCOCCCCC)cc2)nc1.
What is the InChIKey of 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine?
The InChIKey is DLOYQXNVVPTSHF-FYWRMAATSA-N. The full InChI is InChI=1S/C31H48N2O3/c1-3-5-7-8-9-10-11-12-13-15-24-36-30-26-32-31(33-27-30)28-18-20-29(21-19-28)35-25-17-16-23-34-22-14-6-4-2/h13,15,18-21,26-27H,3-12,14,16-17,22-25H2,1-2H3/b15-13+.
What are the key properties of 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine?
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine has a molecular weight of 496.74 g/mol, XLogP of 8.59, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine is sourced from PubChem (CID 67681607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).