2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

C30H27N3O3 — CID 57460592

IUPAC2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ccc3c(c2)OCO3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H27N3O3/c1-3-4-9-27-26(16-21-10-12-22(13-11-21)25-8-6-5-7-23(25)18-31)30(34)33(20(2)32-27)24-14-15-28-29(17-24)36-19-35-28/h5-8,10-15,17H,3-4,9,16,19H2,1-2H3
InChIKeyGIILFFUSYFYQCC-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.74
Rot. Bonds7

About 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460592) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460592
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ccc3c(c2)OCO3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H27N3O3/c1-3-4-9-27-26(16-21-10-12-22(13-11-21)25-8-6-5-7-23(25)18-31)30(34)33(20(2)32-27)24-14-15-28-29(17-24)36-19-35-28/h5-8,10-15,17H,3-4,9,16,19H2,1-2H3
InChIKeyGIILFFUSYFYQCC-UHFFFAOYSA-N
XLogP5.74
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460592) is 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(-c2ccc3c(c2)OCO3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is GIILFFUSYFYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-3-4-9-27-26(16-21-10-12-22(13-11-21)25-8-6-5-7-23(25)18-31)30(34)33(20(2)32-27)24-14-15-28-29(17-24)36-19-35-28/h5-8,10-15,17H,3-4,9,16,19H2,1-2H3.
What are the key properties of 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 477.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).