4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile

C18H14N4O — CID 24762004

IUPAC4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(Nc2nccc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C18H14N4O/c1-23-16-8-6-15(7-9-16)21-18-20-11-10-17(22-18)14-4-2-13(12-19)3-5-14/h2-11H,1H3,(H,20,21,22)
InChIKeyJAPCXUVROGNDNX-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.77
Rot. Bonds4

About 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile

4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile (PubChem CID 24762004) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile
PubChem CID24762004
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(Nc2nccc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C18H14N4O/c1-23-16-8-6-15(7-9-16)21-18-20-11-10-17(22-18)14-4-2-13(12-19)3-5-14/h2-11H,1H3,(H,20,21,22)
InChIKeyJAPCXUVROGNDNX-UHFFFAOYSA-N
XLogP3.77
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile (CID 24762004) is 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile is COc1ccc(Nc2nccc(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile?
The InChIKey is JAPCXUVROGNDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c1-23-16-8-6-15(7-9-16)21-18-20-11-10-17(22-18)14-4-2-13(12-19)3-5-14/h2-11H,1H3,(H,20,21,22).
What are the key properties of 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile?
4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile has a molecular weight of 302.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyanilino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 24762004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).