5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine

C25H36N2O3 — CID 54187842

IUPAC5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
SMILESCCCC=CCCCOc1cnc(-c2ccc(OCCCCOCCC)cc2)nc1
InChIInChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-18-30-24-20-26-25(27-21-24)22-12-14-23(15-13-22)29-19-11-10-17-28-16-4-2/h6-7,12-15,20-21H,3-5,8-11,16-19H2,1-2H3
InChIKeyPGIWBQQWJGFEQP-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.24
Rot. Bonds16

About 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine

5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine (PubChem CID 54187842) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
PubChem CID54187842
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
SMILESCCCC=CCCCOc1cnc(-c2ccc(OCCCCOCCC)cc2)nc1
InChIInChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-18-30-24-20-26-25(27-21-24)22-12-14-23(15-13-22)29-19-11-10-17-28-16-4-2/h6-7,12-15,20-21H,3-5,8-11,16-19H2,1-2H3
InChIKeyPGIWBQQWJGFEQP-UHFFFAOYSA-N
XLogP6.24
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.24
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-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
CID 54186036
5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine
CID 67681726
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine
CID 57101450
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
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
CID 67681713
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748

Frequently Asked Questions

What is the IUPAC name of 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine?
The IUPAC name of 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine (CID 54187842) is 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine?
The canonical SMILES for 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine is CCCC=CCCCOc1cnc(-c2ccc(OCCCCOCCC)cc2)nc1.
What is the InChIKey of 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine?
The InChIKey is PGIWBQQWJGFEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-18-30-24-20-26-25(27-21-24)22-12-14-23(15-13-22)29-19-11-10-17-28-16-4-2/h6-7,12-15,20-21H,3-5,8-11,16-19H2,1-2H3.
What are the key properties of 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine?
5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine has a molecular weight of 412.57 g/mol, XLogP of 6.24, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine is sourced from PubChem (CID 54187842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).