2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile

C17H13N5 — CID 70702138

IUPAC2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C17H13N5/c18-12-13-6-4-5-9-15(13)21-16-10-11-19-17(22-16)20-14-7-2-1-3-8-14/h1-11H,(H2,19,20,21,22)
InChIKeyHGDMSLNGNHAVPL-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.84
Rot. Bonds4

About 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile

2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile (PubChem CID 70702138) has the molecular formula C17H13N5 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile
PubChem CID70702138
Molecular FormulaC17H13N5
Molecular Weight287.33 g/mol
Exact Mass287.12
IUPAC Name2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C17H13N5/c18-12-13-6-4-5-9-15(13)21-16-10-11-19-17(22-16)20-14-7-2-1-3-8-14/h1-11H,(H2,19,20,21,22)
InChIKeyHGDMSLNGNHAVPL-UHFFFAOYSA-N
XLogP3.84
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile (CID 70702138) is 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile is N#Cc1ccccc1Nc1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile?
The InChIKey is HGDMSLNGNHAVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5/c18-12-13-6-4-5-9-15(13)21-16-10-11-19-17(22-16)20-14-7-2-1-3-8-14/h1-11H,(H2,19,20,21,22).
What are the key properties of 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile?
2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile has a molecular weight of 287.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilinopyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 70702138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).