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

C14H11N3O2 — CID 62025794

IUPAC4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
SMILESCc1cc(=O)n(CC(=O)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C14H11N3O2/c1-10-6-14(19)17(9-16-10)8-13(18)12-4-2-11(7-15)3-5-12/h2-6,9H,8H2,1H3
InChIKeyLUFNYZGLIBSKPC-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.31
Rot. Bonds3

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

4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile (PubChem CID 62025794) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
PubChem CID62025794
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
SMILESCc1cc(=O)n(CC(=O)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C14H11N3O2/c1-10-6-14(19)17(9-16-10)8-13(18)12-4-2-11(7-15)3-5-12/h2-6,9H,8H2,1H3
InChIKeyLUFNYZGLIBSKPC-UHFFFAOYSA-N
XLogP1.31
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile (CID 62025794) is 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile is Cc1cc(=O)n(CC(=O)c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
The InChIKey is LUFNYZGLIBSKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-10-6-14(19)17(9-16-10)8-13(18)12-4-2-11(7-15)3-5-12/h2-6,9H,8H2,1H3.
What are the key properties of 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile has a molecular weight of 253.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 62025794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).