2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile

C25H25N3 — CID 67941130

IUPAC2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESC=Cc1nc(C)nc(CCCC)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H25N3/c1-4-6-11-25-23(24(5-2)27-18(3)28-25)16-19-12-14-20(15-13-19)22-10-8-7-9-21(22)17-26/h5,7-10,12-15H,2,4,6,11,16H2,1,3H3
InChIKeyFQDRSBQZYGTCSZ-UHFFFAOYSA-N
MW367.50 g/mol
LogP5.90
Rot. Bonds7

About 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile

2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile (PubChem CID 67941130) has the molecular formula C25H25N3 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile
PubChem CID67941130
Molecular FormulaC25H25N3
Molecular Weight367.50 g/mol
Exact Mass367.20
IUPAC Name2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESC=Cc1nc(C)nc(CCCC)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H25N3/c1-4-6-11-25-23(24(5-2)27-18(3)28-25)16-19-12-14-20(15-13-19)22-10-8-7-9-21(22)17-26/h5,7-10,12-15H,2,4,6,11,16H2,1,3H3
InChIKeyFQDRSBQZYGTCSZ-UHFFFAOYSA-N
XLogP5.90
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile (CID 67941130) is 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile is C=Cc1nc(C)nc(CCCC)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is FQDRSBQZYGTCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3/c1-4-6-11-25-23(24(5-2)27-18(3)28-25)16-19-12-14-20(15-13-19)22-10-8-7-9-21(22)17-26/h5,7-10,12-15H,2,4,6,11,16H2,1,3H3.
What are the key properties of 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 367.50 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 67941130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).