4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile

C28H41N3O — CID 67814521

IUPAC4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(C#N)CC)cc2)nc1
InChIInChI=1S/C28H41N3O/c1-3-5-6-7-8-9-10-11-12-13-14-25-22-30-28(31-23-25)26-15-17-27(18-16-26)32-20-19-24(4-2)21-29/h15-18,22-24H,3-14,19-20H2,1-2H3
InChIKeyUURTXHRUASXZDQ-UHFFFAOYSA-N
MW435.66 g/mol
LogP7.93
Rot. Bonds17

About 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile

4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile (PubChem CID 67814521) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile
PubChem CID67814521
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC Name4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(C#N)CC)cc2)nc1
InChIInChI=1S/C28H41N3O/c1-3-5-6-7-8-9-10-11-12-13-14-25-22-30-28(31-23-25)26-15-17-27(18-16-26)32-20-19-24(4-2)21-29/h15-18,22-24H,3-14,19-20H2,1-2H3
InChIKeyUURTXHRUASXZDQ-UHFFFAOYSA-N
XLogP7.93
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile
CID 67812368
4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile
CID 70428472
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile?
The IUPAC name of 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile (CID 67814521) is 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile.
What is the SMILES notation for 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile?
The canonical SMILES for 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile is CCCCCCCCCCCCc1cnc(-c2ccc(OCCC(C#N)CC)cc2)nc1.
What is the InChIKey of 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile?
The InChIKey is UURTXHRUASXZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O/c1-3-5-6-7-8-9-10-11-12-13-14-25-22-30-28(31-23-25)26-15-17-27(18-16-26)32-20-19-24(4-2)21-29/h15-18,22-24H,3-14,19-20H2,1-2H3.
What are the key properties of 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile?
4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile has a molecular weight of 435.66 g/mol, XLogP of 7.93, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile is sourced from PubChem (CID 67814521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).