4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile

C43H56N6O2 — CID 70428472

IUPAC4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile
SMILESCCCCCCCc1cnc(-c2ccc(OCCC(C)C#N)cc2)nc1.CCCCCCc1cnc(-c2ccc(OCCC(C)C#N)cc2)nc1
InChIInChI=1S/C22H29N3O.C21H27N3O/c1-3-4-5-6-7-8-19-16-24-22(25-17-19)20-9-11-21(12-10-20)26-14-13-18(2)15-23;1-3-4-5-6-7-18-15-23-21(24-16-18)19-8-10-20(11-9-19)25-13-12-17(2)14-22/h9-12,16-18H,3-8,13-14H2,1-2H3;8-11,15-17H,3-7,12-13H2,1-2H3
InChIKeyDAQAJJQHEOCCGP-UHFFFAOYSA-N
MW688.96 g/mol
LogP10.78
Rot. Bonds21

About 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile

4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile (PubChem CID 70428472) has the molecular formula C43H56N6O2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile.

Molecular Properties

Compound Name4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile
PubChem CID70428472
Molecular FormulaC43H56N6O2
Molecular Weight688.96 g/mol
Exact Mass688.45
IUPAC Name4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile
SMILESCCCCCCCc1cnc(-c2ccc(OCCC(C)C#N)cc2)nc1.CCCCCCc1cnc(-c2ccc(OCCC(C)C#N)cc2)nc1
InChIInChI=1S/C22H29N3O.C21H27N3O/c1-3-4-5-6-7-8-19-16-24-22(25-17-19)20-9-11-21(12-10-20)26-14-13-18(2)15-23;1-3-4-5-6-7-18-15-23-21(24-16-18)19-8-10-20(11-9-19)25-13-12-17(2)14-22/h9-12,16-18H,3-8,13-14H2,1-2H3;8-11,15-17H,3-7,12-13H2,1-2H3
InChIKeyDAQAJJQHEOCCGP-UHFFFAOYSA-N
XLogP10.78
TPSA117.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile
CID 67814521
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
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
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile?
The IUPAC name of 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile (CID 70428472) is 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile.
What is the SMILES notation for 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile?
The canonical SMILES for 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile is CCCCCCCc1cnc(-c2ccc(OCCC(C)C#N)cc2)nc1.CCCCCCc1cnc(-c2ccc(OCCC(C)C#N)cc2)nc1.
What is the InChIKey of 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile?
The InChIKey is DAQAJJQHEOCCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.C21H27N3O/c1-3-4-5-6-7-8-19-16-24-22(25-17-19)20-9-11-21(12-10-20)26-14-13-18(2)15-23;1-3-4-5-6-7-18-15-23-21(24-16-18)19-8-10-20(11-9-19)25-13-12-17(2)14-22/h9-12,16-18H,3-8,13-14H2,1-2H3;8-11,15-17H,3-7,12-13H2,1-2H3.
What are the key properties of 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile?
4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile has a molecular weight of 688.96 g/mol, XLogP of 10.78, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile is sourced from PubChem (CID 70428472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).