4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile

C23H18N6 — CID 112937400

IUPAC4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NCc3ccncc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H18N6/c24-15-17-6-8-20(9-7-17)27-23-28-21(19-4-2-1-3-5-19)14-22(29-23)26-16-18-10-12-25-13-11-18/h1-14H,16H2,(H2,26,27,28,29)
InChIKeyWQDNNSMMQODLDJ-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.77
Rot. Bonds6

About 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112937400) has the molecular formula C23H18N6 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112937400
Molecular FormulaC23H18N6
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NCc3ccncc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H18N6/c24-15-17-6-8-20(9-7-17)27-23-28-21(19-4-2-1-3-5-19)14-22(29-23)26-16-18-10-12-25-13-11-18/h1-14H,16H2,(H2,26,27,28,29)
InChIKeyWQDNNSMMQODLDJ-UHFFFAOYSA-N
XLogP4.77
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
4-[[2-[(4-fluorophenyl)methylamino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112937018
2-N-(3-fluorophenyl)-6-phenyl-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112937394
4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112919557
4-[[6-(benzylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881231
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935685
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112937338
2-N-(4-ethylphenyl)-6-phenyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112937134

Frequently Asked Questions

What is the IUPAC name of 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (CID 112937400) is 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(NCc3ccncc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WQDNNSMMQODLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6/c24-15-17-6-8-20(9-7-17)27-23-28-21(19-4-2-1-3-5-19)14-22(29-23)26-16-18-10-12-25-13-11-18/h1-14H,16H2,(H2,26,27,28,29).
What are the key properties of 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 378.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112937400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).