4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile

C27H29F2N3O — CID 14618837

IUPAC4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
SMILESCCCCCCCCCCOc1ccc(-c2cnc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C27H29F2N3O/c1-2-3-4-5-6-7-8-9-14-33-23-12-10-20(11-13-23)22-18-31-27(32-19-22)21-15-25(28)24(17-30)26(29)16-21/h10-13,15-16,18-19H,2-9,14H2,1H3
InChIKeyKDVUOCUFNXTIJI-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.48
Rot. Bonds12

About 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile

4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile (PubChem CID 14618837) has the molecular formula C27H29F2N3O and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
PubChem CID14618837
Molecular FormulaC27H29F2N3O
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
SMILESCCCCCCCCCCOc1ccc(-c2cnc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C27H29F2N3O/c1-2-3-4-5-6-7-8-9-14-33-23-12-10-20(11-13-23)22-18-31-27(32-19-22)21-15-25(28)24(17-30)26(29)16-21/h10-13,15-16,18-19H,2-9,14H2,1H3
InChIKeyKDVUOCUFNXTIJI-UHFFFAOYSA-N
XLogP7.48
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.48
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

4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile (CID 14618837) is 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile is CCCCCCCCCCOc1ccc(-c2cnc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1.
What is the InChIKey of 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
The InChIKey is KDVUOCUFNXTIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O/c1-2-3-4-5-6-7-8-9-14-33-23-12-10-20(11-13-23)22-18-31-27(32-19-22)21-15-25(28)24(17-30)26(29)16-21/h10-13,15-16,18-19H,2-9,14H2,1H3.
What are the key properties of 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile has a molecular weight of 449.55 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 14618837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).