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

C22H22N4O — CID 135703306

IUPAC2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(N)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H22N4O/c1-2-3-8-20-19(21(27)26-22(24)25-20)13-15-9-11-16(12-10-15)18-7-5-4-6-17(18)14-23/h4-7,9-12H,2-3,8,13H2,1H3,(H3,24,25,26,27)
InChIKeyNNOJXQMEQVDIKB-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.82
Rot. Bonds6

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

2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile (PubChem CID 135703306) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
PubChem CID135703306
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(N)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H22N4O/c1-2-3-8-20-19(21(27)26-22(24)25-20)13-15-9-11-16(12-10-15)18-7-5-4-6-17(18)14-23/h4-7,9-12H,2-3,8,13H2,1H3,(H3,24,25,26,27)
InChIKeyNNOJXQMEQVDIKB-UHFFFAOYSA-N
XLogP3.82
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 136614714
2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 67941130
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
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-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile
CID 136655882
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-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 10473761
2-[4-[(4-butyl-2-methyl-1,3-thiazol-5-yl)methyl]phenyl]benzonitrile
CID 57143138
2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 136613234
2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile (CID 135703306) is 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile is CCCCc1nc(N)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is NNOJXQMEQVDIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-3-8-20-19(21(27)26-22(24)25-20)13-15-9-11-16(12-10-15)18-7-5-4-6-17(18)14-23/h4-7,9-12H,2-3,8,13H2,1H3,(H3,24,25,26,27).
What are the key properties of 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 135703306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).