3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile

C17H13N5 — CID 112864808

IUPAC3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Nc3ccccc3)ncn2)c1
InChIInChI=1S/C17H13N5/c18-11-13-5-4-8-15(9-13)22-17-10-16(19-12-20-17)21-14-6-2-1-3-7-14/h1-10,12H,(H2,19,20,21,22)
InChIKeyGKCODMOOLUSRLV-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.84
Rot. Bonds4

About 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile

3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile (PubChem CID 112864808) has the molecular formula C17H13N5 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
PubChem CID112864808
Molecular FormulaC17H13N5
Molecular Weight287.33 g/mol
Exact Mass287.12
IUPAC Name3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Nc3ccccc3)ncn2)c1
InChIInChI=1S/C17H13N5/c18-11-13-5-4-8-15(9-13)22-17-10-16(19-12-20-17)21-14-6-2-1-3-7-14/h1-10,12H,(H2,19,20,21,22)
InChIKeyGKCODMOOLUSRLV-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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Related Compounds

3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866899
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866576
2-anilinopyridine-4-carbonitrile
CID 24696970
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112857543
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112867017
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865499
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863108

Frequently Asked Questions

What is the IUPAC name of 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile (CID 112864808) is 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile is N#Cc1cccc(Nc2cc(Nc3ccccc3)ncn2)c1.
What is the InChIKey of 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile?
The InChIKey is GKCODMOOLUSRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5/c18-11-13-5-4-8-15(9-13)22-17-10-16(19-12-20-17)21-14-6-2-1-3-7-14/h1-10,12H,(H2,19,20,21,22).
What are the key properties of 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile?
3-[(6-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 3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 112864808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).