5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine

C27H40N2O2 — CID 19017238

IUPAC5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
SMILESC=CCCCCCCCOc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C27H40N2O2/c1-3-5-6-7-8-9-13-21-31-26-22-28-27(29-23-26)25-17-15-24(16-18-25)14-11-10-12-20-30-19-4-2/h3,15-18,22-23H,1,4-14,19-21H2,2H3
InChIKeyPTMMSJPAUFXQBN-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.19
Rot. Bonds18

About 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine

5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine (PubChem CID 19017238) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
PubChem CID19017238
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
SMILESC=CCCCCCCCOc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C27H40N2O2/c1-3-5-6-7-8-9-13-21-31-26-22-28-27(29-23-26)25-17-15-24(16-18-25)14-11-10-12-20-30-19-4-2/h3,15-18,22-23H,1,4-14,19-21H2,2H3
InChIKeyPTMMSJPAUFXQBN-UHFFFAOYSA-N
XLogP7.19
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.19
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-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017254
(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
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
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-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
The IUPAC name of 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine (CID 19017238) is 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine.
What is the SMILES notation for 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
The canonical SMILES for 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine is C=CCCCCCCCOc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1.
What is the InChIKey of 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
The InChIKey is PTMMSJPAUFXQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-3-5-6-7-8-9-13-21-31-26-22-28-27(29-23-26)25-17-15-24(16-18-25)14-11-10-12-20-30-19-4-2/h3,15-18,22-23H,1,4-14,19-21H2,2H3.
What are the key properties of 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine?
5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine has a molecular weight of 424.63 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine is sourced from PubChem (CID 19017238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).