4-(5-heptoxypyrimidin-2-yl)benzonitrile

C18H21N3O — CID 21388862

IUPAC4-(5-heptoxypyrimidin-2-yl)benzonitrile
SMILESCCCCCCCOc1cnc(-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C18H21N3O/c1-2-3-4-5-6-11-22-17-13-20-18(21-14-17)16-9-7-15(12-19)8-10-16/h7-10,13-14H,2-6,11H2,1H3
InChIKeyBAUQTBLWRGUTQP-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.36
Rot. Bonds8

About 4-(5-heptoxypyrimidin-2-yl)benzonitrile

4-(5-heptoxypyrimidin-2-yl)benzonitrile (PubChem CID 21388862) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-(5-heptoxypyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-heptoxypyrimidin-2-yl)benzonitrile
PubChem CID21388862
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-(5-heptoxypyrimidin-2-yl)benzonitrile
SMILESCCCCCCCOc1cnc(-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C18H21N3O/c1-2-3-4-5-6-11-22-17-13-20-18(21-14-17)16-9-7-15(12-19)8-10-16/h7-10,13-14H,2-6,11H2,1H3
InChIKeyBAUQTBLWRGUTQP-UHFFFAOYSA-N
XLogP4.36
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.36
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

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
4-decoxybenzonitrile
CID 19021371
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413

Frequently Asked Questions

What is the IUPAC name of 4-(5-heptoxypyrimidin-2-yl)benzonitrile?
The IUPAC name of 4-(5-heptoxypyrimidin-2-yl)benzonitrile (CID 21388862) is 4-(5-heptoxypyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-heptoxypyrimidin-2-yl)benzonitrile?
The canonical SMILES for 4-(5-heptoxypyrimidin-2-yl)benzonitrile is CCCCCCCOc1cnc(-c2ccc(C#N)cc2)nc1.
What is the InChIKey of 4-(5-heptoxypyrimidin-2-yl)benzonitrile?
The InChIKey is BAUQTBLWRGUTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-2-3-4-5-6-11-22-17-13-20-18(21-14-17)16-9-7-15(12-19)8-10-16/h7-10,13-14H,2-6,11H2,1H3.
What are the key properties of 4-(5-heptoxypyrimidin-2-yl)benzonitrile?
4-(5-heptoxypyrimidin-2-yl)benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-heptoxypyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 21388862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).