3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile

C23H18N6 — CID 112937338

IUPAC3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(-c3ccccc3)nc(NCc3cccnc3)n2)c1
InChIInChI=1S/C23H18N6/c24-14-17-6-4-10-20(12-17)27-22-13-21(19-8-2-1-3-9-19)28-23(29-22)26-16-18-7-5-11-25-15-18/h1-13,15H,16H2,(H2,26,27,28,29)
InChIKeySBSGEAOGYVFAJY-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.77
Rot. Bonds6

About 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile

3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112937338) has the molecular formula C23H18N6 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112937338
Molecular FormulaC23H18N6
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(-c3ccccc3)nc(NCc3cccnc3)n2)c1
InChIInChI=1S/C23H18N6/c24-14-17-6-4-10-20(12-17)27-22-13-21(19-8-2-1-3-9-19)28-23(29-22)26-16-18-7-5-11-25-15-18/h1-13,15H,16H2,(H2,26,27,28,29)
InChIKeySBSGEAOGYVFAJY-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-N-(2-chlorophenyl)-6-phenyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112937321
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 124750224
4-N-(2-ethylphenyl)-6-phenyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112937314
3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112936977
6-phenyl-4-N-(3-phenylpropyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112937291
4-N-(2-methylpropyl)-6-phenyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112933732
4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112937400
4-[[2-[(4-fluorophenyl)methylamino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112937018
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 108797154
3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112953084
3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938145

Frequently Asked Questions

What is the IUPAC name of 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112937338) is 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(-c3ccccc3)nc(NCc3cccnc3)n2)c1.
What is the InChIKey of 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is SBSGEAOGYVFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6/c24-14-17-6-4-10-20(12-17)27-22-13-21(19-8-2-1-3-9-19)28-23(29-22)26-16-18-7-5-11-25-15-18/h1-13,15H,16H2,(H2,26,27,28,29).
What are the key properties of 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-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 3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112937338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).