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

C26H24N4O2 — CID 66706070

IUPAC2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ccon2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H24N4O2/c1-3-4-9-24-23(26(31)30(18(2)28-24)25-14-15-32-29-25)16-19-10-12-20(13-11-19)22-8-6-5-7-21(22)17-27/h5-8,10-15H,3-4,9,16H2,1-2H3
InChIKeyARJKKBDJQXZAKT-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.00
Rot. Bonds7

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

2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 66706070) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID66706070
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ccon2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H24N4O2/c1-3-4-9-24-23(26(31)30(18(2)28-24)25-14-15-32-29-25)16-19-10-12-20(13-11-19)22-8-6-5-7-21(22)17-27/h5-8,10-15H,3-4,9,16H2,1-2H3
InChIKeyARJKKBDJQXZAKT-UHFFFAOYSA-N
XLogP5.00
TPSA84.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 66706070) is 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(-c2ccon2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is ARJKKBDJQXZAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-3-4-9-24-23(26(31)30(18(2)28-24)25-14-15-32-29-25)16-19-10-12-20(13-11-19)22-8-6-5-7-21(22)17-27/h5-8,10-15H,3-4,9,16H2,1-2H3.
What are the key properties of 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 66706070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).