5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine

C27H40N2O — CID 15452351

IUPAC5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
SMILESCCCCC/C=C/c1ccc(-c2ncc(OCCCCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-7-9-10-11-13-15-21-30-26-22-28-27(29-23-26)25-19-17-24(18-20-25)16-14-12-8-6-4-2/h14,16-20,22-23H,3-13,15,21H2,1-2H3/b16-14+
InChIKeyGGSMFJUHFMDXFY-JQIJEIRASA-N
MW408.63 g/mol
LogP8.26
Rot. Bonds16

About 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine

5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine (PubChem CID 15452351) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
PubChem CID15452351
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
SMILESCCCCC/C=C/c1ccc(-c2ncc(OCCCCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-7-9-10-11-13-15-21-30-26-22-28-27(29-23-26)25-19-17-24(18-20-25)16-14-12-8-6-4-2/h14,16-20,22-23H,3-13,15,21H2,1-2H3/b16-14+
InChIKeyGGSMFJUHFMDXFY-JQIJEIRASA-N
XLogP8.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 19352520
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine
CID 67681726
2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine
CID 54133589
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine?
The IUPAC name of 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine (CID 15452351) is 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine.
What is the SMILES notation for 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine?
The canonical SMILES for 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine is CCCCC/C=C/c1ccc(-c2ncc(OCCCCCCCCCC)cn2)cc1.
What is the InChIKey of 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine?
The InChIKey is GGSMFJUHFMDXFY-JQIJEIRASA-N. The full InChI is InChI=1S/C27H40N2O/c1-3-5-7-9-10-11-13-15-21-30-26-22-28-27(29-23-26)25-19-17-24(18-20-25)16-14-12-8-6-4-2/h14,16-20,22-23H,3-13,15,21H2,1-2H3/b16-14+.
What are the key properties of 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine?
5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine has a molecular weight of 408.63 g/mol, XLogP of 8.26, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine is sourced from PubChem (CID 15452351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).