4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C13H11N3O2 — CID 135465859

IUPAC4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc[nH]c(=O)c2C#N)cc1C
InChIInChI=1S/C13H11N3O2/c1-8-5-9(3-4-11(8)18-2)12-10(6-14)13(17)16-7-15-12/h3-5,7H,1-2H3,(H,15,16,17)
InChIKeyUTKQJCZSNFZOLL-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.63
Rot. Bonds2

About 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135465859) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135465859
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc[nH]c(=O)c2C#N)cc1C
InChIInChI=1S/C13H11N3O2/c1-8-5-9(3-4-11(8)18-2)12-10(6-14)13(17)16-7-15-12/h3-5,7H,1-2H3,(H,15,16,17)
InChIKeyUTKQJCZSNFZOLL-UHFFFAOYSA-N
XLogP1.63
TPSA78.77 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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-6-(4-methoxyphenyl)-2-(3-methylphenyl)-5-pyrimidinecarbonitrile
CID 135496594
2-amino-4-[3-cyano-4-(2-methylpropoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245104
4-Hydroxy-6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile
CID 135448857
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
CID 136216653
5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
CID 136224232
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-methoxybenzonitrile
CID 136235504
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile
CID 136235505
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile
CID 136235506
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2,2-dimethylpropoxy)benzonitrile
CID 136235507
2-(2-methylpropoxy)-5-(6-oxo-1H-pyrimidin-4-yl)benzonitrile
CID 136235533
2-amino-4-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136240118
4-[3-cyano-4-(2-methylpropoxy)phenyl]-2-(methylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245105

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135465859) is 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc[nH]c(=O)c2C#N)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UTKQJCZSNFZOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-8-5-9(3-4-11(8)18-2)12-10(6-14)13(17)16-7-15-12/h3-5,7H,1-2H3,(H,15,16,17).
What are the key properties of 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135465859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).