5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine

C30H46N2O2 — CID 19017254

IUPAC5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
SMILESC=CCCCCCCCCCCOc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C30H46N2O2/c1-3-5-6-7-8-9-10-11-12-16-24-34-29-25-31-30(32-26-29)28-20-18-27(19-21-28)17-14-13-15-23-33-22-4-2/h3,18-21,25-26H,1,4-17,22-24H2,2H3
InChIKeyWAQJEDQEKICKNO-UHFFFAOYSA-N
MW466.71 g/mol
LogP8.36
Rot. Bonds21

About 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine

5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine (PubChem CID 19017254) has the molecular formula C30H46N2O2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
PubChem CID19017254
Molecular FormulaC30H46N2O2
Molecular Weight466.71 g/mol
Exact Mass466.36
IUPAC Name5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
SMILESC=CCCCCCCCCCCOc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C30H46N2O2/c1-3-5-6-7-8-9-10-11-12-16-24-34-29-25-31-30(32-26-29)28-20-18-27(19-21-28)17-14-13-15-23-33-22-4-2/h3,18-21,25-26H,1,4-17,22-24H2,2H3
InChIKeyWAQJEDQEKICKNO-UHFFFAOYSA-N
XLogP8.36
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017238
(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
CID 67681713
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
CID 67681627

Frequently Asked Questions

What is the IUPAC name of 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
The IUPAC name of 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine (CID 19017254) is 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine.
What is the SMILES notation for 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
The canonical SMILES for 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine is C=CCCCCCCCCCCOc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1.
What is the InChIKey of 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
The InChIKey is WAQJEDQEKICKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O2/c1-3-5-6-7-8-9-10-11-12-16-24-34-29-25-31-30(32-26-29)28-20-18-27(19-21-28)17-14-13-15-23-33-22-4-2/h3,18-21,25-26H,1,4-17,22-24H2,2H3.
What are the key properties of 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine has a molecular weight of 466.71 g/mol, XLogP of 8.36, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine is sourced from PubChem (CID 19017254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).