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

C23H23N3O — CID 136655882

IUPAC2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile
SMILESCCCCc1nc(C)[nH]c(=O)c1Cc1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H23N3O/c1-3-4-13-22-20(23(27)26-16(2)25-22)14-18-11-8-12-19(21(18)15-24)17-9-6-5-7-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,25,26,27)
InChIKeyHHFGZZAXFHGMMH-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.55
Rot. Bonds6

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

2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile (PubChem CID 136655882) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile
PubChem CID136655882
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile
SMILESCCCCc1nc(C)[nH]c(=O)c1Cc1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H23N3O/c1-3-4-13-22-20(23(27)26-16(2)25-22)14-18-11-8-12-19(21(18)15-24)17-9-6-5-7-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,25,26,27)
InChIKeyHHFGZZAXFHGMMH-UHFFFAOYSA-N
XLogP4.55
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2-methyl-6-oxo-4-propyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 136613234
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 136614714
2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
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-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile (CID 136655882) is 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile is CCCCc1nc(C)[nH]c(=O)c1Cc1cccc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile?
The InChIKey is HHFGZZAXFHGMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-3-4-13-22-20(23(27)26-16(2)25-22)14-18-11-8-12-19(21(18)15-24)17-9-6-5-7-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile?
2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile has a molecular weight of 357.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-phenylbenzonitrile is sourced from PubChem (CID 136655882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).