2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

C13H11N3O2 — CID 143785897

IUPAC2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1cc(=O)[nH]c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C13H11N3O2/c1-9-6-12(17)15-13(18)16(9)8-11-5-3-2-4-10(11)7-14/h2-6H,8H2,1H3,(H,15,17,18)
InChIKeyQJLKYALMOAZNPM-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.76
Rot. Bonds2

About 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 143785897) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID143785897
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1cc(=O)[nH]c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C13H11N3O2/c1-9-6-12(17)15-13(18)16(9)8-11-5-3-2-4-10(11)7-14/h2-6H,8H2,1H3,(H,15,17,18)
InChIKeyQJLKYALMOAZNPM-UHFFFAOYSA-N
XLogP0.76
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[[3-[(2-cyanophenyl)methyl]-2-oxo-4,5-di(propan-2-yl)imidazol-1-yl]methyl]benzonitrile
CID 67587182
2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
CID 15957722
2-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
CID 39768209
2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 82344597
2-[(5-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 141343202
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309231
2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 11414643
2-[[6-(2-fluoro-6-methoxyphenyl)-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 134493941
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 157299780
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 143785897) is 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is Cc1cc(=O)[nH]c(=O)n1Cc1ccccc1C#N.
What is the InChIKey of 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is QJLKYALMOAZNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-9-6-12(17)15-13(18)16(9)8-11-5-3-2-4-10(11)7-14/h2-6H,8H2,1H3,(H,15,17,18).
What are the key properties of 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 241.25 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 143785897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).