2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile

C26H24N6O — CID 67979511

IUPAC2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncccn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C26H24N6O/c1-3-4-10-24-23(25(33)32(18(2)31-24)26-28-13-7-14-29-26)15-21-12-11-20(17-30-21)22-9-6-5-8-19(22)16-27/h5-9,11-14,17H,3-4,10,15H2,1-2H3
InChIKeySBUJRHLXVBVKBI-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.20
Rot. Bonds7

About 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile

2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile (PubChem CID 67979511) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
PubChem CID67979511
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
SMILESCCCCc1nc(C)n(-c2ncccn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C26H24N6O/c1-3-4-10-24-23(25(33)32(18(2)31-24)26-28-13-7-14-29-26)15-21-12-11-20(17-30-21)22-9-6-5-8-19(22)16-27/h5-9,11-14,17H,3-4,10,15H2,1-2H3
InChIKeySBUJRHLXVBVKBI-UHFFFAOYSA-N
XLogP4.20
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
CID 67979300
2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706113
2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 87118850
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460137
2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460605

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile (CID 67979511) is 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile is CCCCc1nc(C)n(-c2ncccn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile?
The InChIKey is SBUJRHLXVBVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-3-4-10-24-23(25(33)32(18(2)31-24)26-28-13-7-14-29-26)15-21-12-11-20(17-30-21)22-9-6-5-8-19(22)16-27/h5-9,11-14,17H,3-4,10,15H2,1-2H3.
What are the key properties of 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile?
2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 67979511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).