2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine

C25H36N2O3 — CID 54186036

IUPAC2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
SMILESCCC=CCCCCOc1ccc(-c2ncc(OCCCCOCCC)cn2)cc1
InChIInChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-18-29-23-14-12-22(13-15-23)25-26-20-24(21-27-25)30-19-11-10-17-28-16-4-2/h5-6,12-15,20-21H,3-4,7-11,16-19H2,1-2H3
InChIKeyPFECZJYUIYVOOX-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.24
Rot. Bonds16

About 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine

2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine (PubChem CID 54186036) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
PubChem CID54186036
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
SMILESCCC=CCCCCOc1ccc(-c2ncc(OCCCCOCCC)cn2)cc1
InChIInChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-18-29-23-14-12-22(13-15-23)25-26-20-24(21-27-25)30-19-11-10-17-28-16-4-2/h5-6,12-15,20-21H,3-4,7-11,16-19H2,1-2H3
InChIKeyPFECZJYUIYVOOX-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

5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
CID 54187842
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
5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine
CID 67865092
2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine
CID 57101450
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017254
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine?
The IUPAC name of 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine (CID 54186036) is 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine.
What is the SMILES notation for 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine?
The canonical SMILES for 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine is CCC=CCCCCOc1ccc(-c2ncc(OCCCCOCCC)cn2)cc1.
What is the InChIKey of 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine?
The InChIKey is PFECZJYUIYVOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-18-29-23-14-12-22(13-15-23)25-26-20-24(21-27-25)30-19-11-10-17-28-16-4-2/h5-6,12-15,20-21H,3-4,7-11,16-19H2,1-2H3.
What are the key properties of 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine?
2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)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 2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine is sourced from PubChem (CID 54186036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).