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

C17H14N6 — CID 112893660

IUPAC2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(NCc2cccnc2)n1
InChIInChI=1S/C17H14N6/c18-10-14-5-1-2-6-15(14)22-16-7-9-20-17(23-16)21-12-13-4-3-8-19-11-13/h1-9,11H,12H2,(H2,20,21,22,23)
InChIKeyDNXPTDJLAXUYDX-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.10
Rot. Bonds5

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

2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112893660) has the molecular formula C17H14N6 and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112893660
Molecular FormulaC17H14N6
Molecular Weight302.34 g/mol
Exact Mass302.13
IUPAC Name2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(NCc2cccnc2)n1
InChIInChI=1S/C17H14N6/c18-10-14-5-1-2-6-15(14)22-16-7-9-20-17(23-16)21-12-13-4-3-8-19-11-13/h1-9,11H,12H2,(H2,20,21,22,23)
InChIKeyDNXPTDJLAXUYDX-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

4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112893624
2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112895341
4-N-(2,5-dichlorophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893652
4-N-tert-butyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893591
4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893614
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
4-chloro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 82676696
2-N-(2-propan-2-ylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893465
2-hydrazinyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 80944833

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112893660) is 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1ccnc(NCc2cccnc2)n1.
What is the InChIKey of 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DNXPTDJLAXUYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6/c18-10-14-5-1-2-6-15(14)22-16-7-9-20-17(23-16)21-12-13-4-3-8-19-11-13/h1-9,11H,12H2,(H2,20,21,22,23).
What are the key properties of 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(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 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112893660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).