3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

C14H13N3O2 — CID 79367415

IUPAC3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCOc1nc(C)cc(=O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C14H13N3O2/c1-10-6-13(18)17(14(16-10)19-2)9-12-5-3-4-11(7-12)8-15/h3-7H,9H2,1-2H3
InChIKeySQOFKCXILRXLPY-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.48
Rot. Bonds3

About 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 79367415) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID79367415
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCOc1nc(C)cc(=O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C14H13N3O2/c1-10-6-13(18)17(14(16-10)19-2)9-12-5-3-4-11(7-12)8-15/h3-7H,9H2,1-2H3
InChIKeySQOFKCXILRXLPY-UHFFFAOYSA-N
XLogP1.48
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 79367415) is 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is COc1nc(C)cc(=O)n1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is SQOFKCXILRXLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-10-6-13(18)17(14(16-10)19-2)9-12-5-3-4-11(7-12)8-15/h3-7H,9H2,1-2H3.
What are the key properties of 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 79367415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).