2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile

C28H31N3O2 — CID 57460459

IUPAC2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(CC2CCCO2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H31N3O2/c1-3-4-11-27-26(28(32)31(20(2)30-27)19-24-9-7-16-33-24)17-21-12-14-22(15-13-21)25-10-6-5-8-23(25)18-29/h5-6,8,10,12-15,24H,3-4,7,9,11,16-17,19H2,1-2H3
InChIKeyGLUZHLQNBVQANN-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.20
Rot. Bonds8

About 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460459) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460459
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(CC2CCCO2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H31N3O2/c1-3-4-11-27-26(28(32)31(20(2)30-27)19-24-9-7-16-33-24)17-21-12-14-22(15-13-21)25-10-6-5-8-23(25)18-29/h5-6,8,10,12-15,24H,3-4,7,9,11,16-17,19H2,1-2H3
InChIKeyGLUZHLQNBVQANN-UHFFFAOYSA-N
XLogP5.20
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460459) is 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(CC2CCCO2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is GLUZHLQNBVQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-4-11-27-26(28(32)31(20(2)30-27)19-24-9-7-16-33-24)17-21-12-14-22(15-13-21)25-10-6-5-8-23(25)18-29/h5-6,8,10,12-15,24H,3-4,7,9,11,16-17,19H2,1-2H3.
What are the key properties of 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-methyl-6-oxo-1-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).