3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile

C18H13N3O — CID 71453715

IUPAC3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1cc(Oc2cccc(C#N)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H13N3O/c1-13-10-17(22-16-9-5-6-14(11-16)12-19)21-18(20-13)15-7-3-2-4-8-15/h2-11H,1H3
InChIKeyIWVUOCJAPYWQIA-UHFFFAOYSA-N
MW287.32 g/mol
LogP4.12
Rot. Bonds3

About 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile

3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 71453715) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile
PubChem CID71453715
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1cc(Oc2cccc(C#N)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H13N3O/c1-13-10-17(22-16-9-5-6-14(11-16)12-19)21-18(20-13)15-7-3-2-4-8-15/h2-11H,1H3
InChIKeyIWVUOCJAPYWQIA-UHFFFAOYSA-N
XLogP4.12
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile 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-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile (CID 71453715) is 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile is Cc1cc(Oc2cccc(C#N)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is IWVUOCJAPYWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c1-13-10-17(22-16-9-5-6-14(11-16)12-19)21-18(20-13)15-7-3-2-4-8-15/h2-11H,1H3.
What are the key properties of 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile?
3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 287.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-phenylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 71453715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).