4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile

C20H12N6 — CID 155924359

IUPAC4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(C#N)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H12N6/c21-11-14-1-5-16(6-2-14)18(13-23)19-9-10-24-20(26-19)25-17-7-3-15(12-22)4-8-17/h1-10,18H,(H,24,25,26)
InChIKeyMJLPFBOAIIRHED-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.62
Rot. Bonds4

About 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile

4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile (PubChem CID 155924359) has the molecular formula C20H12N6 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
PubChem CID155924359
Molecular FormulaC20H12N6
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC Name4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(C#N)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H12N6/c21-11-14-1-5-16(6-2-14)18(13-23)19-9-10-24-20(26-19)25-17-7-3-15(12-22)4-8-17/h1-10,18H,(H,24,25,26)
InChIKeyMJLPFBOAIIRHED-UHFFFAOYSA-N
XLogP3.62
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 90681303
4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 91462523
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 162669171
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[(4-quinolin-7-yloxypyrimidin-2-yl)amino]benzonitrile
CID 46831749

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile (CID 155924359) is 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile is N#Cc1ccc(Nc2nccc(C(C#N)c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile?
The InChIKey is MJLPFBOAIIRHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6/c21-11-14-1-5-16(6-2-14)18(13-23)19-9-10-24-20(26-19)25-17-7-3-15(12-22)4-8-17/h1-10,18H,(H,24,25,26).
What are the key properties of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile?
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile has a molecular weight of 336.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 155924359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).