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

C17H14N6 — CID 112860865

IUPAC4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(NCc3cccnc3)ncn2)cc1
InChIInChI=1S/C17H14N6/c18-9-13-3-5-15(6-4-13)23-17-8-16(21-12-22-17)20-11-14-2-1-7-19-10-14/h1-8,10,12H,11H2,(H2,20,21,22,23)
InChIKeyOXMIMLHBTQCXCM-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.10
Rot. Bonds5

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

4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112860865) has the molecular formula C17H14N6 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112860865
Molecular FormulaC17H14N6
Molecular Weight302.34 g/mol
Exact Mass302.13
IUPAC Name4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(NCc3cccnc3)ncn2)cc1
InChIInChI=1S/C17H14N6/c18-9-13-3-5-15(6-4-13)23-17-8-16(21-12-22-17)20-11-14-2-1-7-19-10-14/h1-8,10,12H,11H2,(H2,20,21,22,23)
InChIKeyOXMIMLHBTQCXCM-UHFFFAOYSA-N
XLogP3.10
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(pyridin-3-ylmethylamino)pyridine-4-carbonitrile
CID 29036481
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112860045
1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112860818
4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112919557
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429
6-(iodomethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 118029133
4-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28671240
4-N-[(2-fluorophenyl)methyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112859559
4-N-(2-ethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860806
6-(4-cyanoanilino)-N-(pyridin-3-ylmethyl)pyridazine-3-carboxamide
CID 109121222
4-[[6-(benzylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881231

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112860865) is 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2cc(NCc3cccnc3)ncn2)cc1.
What is the InChIKey of 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is OXMIMLHBTQCXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6/c18-9-13-3-5-15(6-4-13)23-17-8-16(21-12-22-17)20-11-14-2-1-7-19-10-14/h1-8,10,12H,11H2,(H2,20,21,22,23).
What are the key properties of 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 302.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112860865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).