2-(4-octylphenyl)pyrimidine-5-carbonitrile

C19H23N3 — CID 21388861

IUPAC2-(4-octylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCCCCCc1ccc(-c2ncc(C#N)cn2)cc1
InChIInChI=1S/C19H23N3/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)19-21-14-17(13-20)15-22-19/h9-12,14-15H,2-8H2,1H3
InChIKeyROGXQLSGBXIGLW-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.92
Rot. Bonds8

About 2-(4-octylphenyl)pyrimidine-5-carbonitrile

2-(4-octylphenyl)pyrimidine-5-carbonitrile (PubChem CID 21388861) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(4-octylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-octylphenyl)pyrimidine-5-carbonitrile
PubChem CID21388861
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name2-(4-octylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCCCCCc1ccc(-c2ncc(C#N)cn2)cc1
InChIInChI=1S/C19H23N3/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)19-21-14-17(13-20)15-22-19/h9-12,14-15H,2-8H2,1H3
InChIKeyROGXQLSGBXIGLW-UHFFFAOYSA-N
XLogP4.92
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.92
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

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
2-(4-hexylphenyl)pyrimidin-5-ol
CID 604041
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-octylphenyl)pyrimidine-5-carbonitrile (CID 21388861) is 2-(4-octylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-octylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-octylphenyl)pyrimidine-5-carbonitrile is CCCCCCCCc1ccc(-c2ncc(C#N)cn2)cc1.
What is the InChIKey of 2-(4-octylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is ROGXQLSGBXIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)19-21-14-17(13-20)15-22-19/h9-12,14-15H,2-8H2,1H3.
What are the key properties of 2-(4-octylphenyl)pyrimidine-5-carbonitrile?
2-(4-octylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 293.41 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 21388861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).