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

C14H13N3O — CID 24696417

IUPAC2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1cc(C)n(Cc2ccccc2C#N)c(=O)n1
InChIInChI=1S/C14H13N3O/c1-10-7-11(2)17(14(18)16-10)9-13-6-4-3-5-12(13)8-15/h3-7H,9H2,1-2H3
InChIKeyMPJUAOFPBKCKSA-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.78
Rot. Bonds2

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

2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 24696417) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID24696417
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1cc(C)n(Cc2ccccc2C#N)c(=O)n1
InChIInChI=1S/C14H13N3O/c1-10-7-11(2)17(14(18)16-10)9-13-6-4-3-5-12(13)8-15/h3-7H,9H2,1-2H3
InChIKeyMPJUAOFPBKCKSA-UHFFFAOYSA-N
XLogP1.78
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile (CID 24696417) is 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile is Cc1cc(C)n(Cc2ccccc2C#N)c(=O)n1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is MPJUAOFPBKCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10-7-11(2)17(14(18)16-10)9-13-6-4-3-5-12(13)8-15/h3-7H,9H2,1-2H3.
What are the key properties of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile?
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 239.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24696417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).