2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile

C21H19N5O2 — CID 66571025

IUPAC2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccncc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C21H19N5O2/c22-14-16-13-15(1-2-20(16)28-18-6-11-27-12-7-18)19-5-10-24-21(26-19)25-17-3-8-23-9-4-17/h1-5,8-10,13,18H,6-7,11-12H2,(H,23,24,25,26)
InChIKeyYCVBSODZQCKKCG-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.71
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 66571025) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
PubChem CID66571025
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccncc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C21H19N5O2/c22-14-16-13-15(1-2-20(16)28-18-6-11-27-12-7-18)19-5-10-24-21(26-19)25-17-3-8-23-9-4-17/h1-5,8-10,13,18H,6-7,11-12H2,(H,23,24,25,26)
InChIKeyYCVBSODZQCKKCG-UHFFFAOYSA-N
XLogP3.71
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 173470533
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
2-(oxan-4-yloxy)-5-[2-[(2-pyridin-3-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66571459
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 67114658
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile (CID 66571025) is 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccncc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is YCVBSODZQCKKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-14-16-13-15(1-2-20(16)28-18-6-11-27-12-7-18)19-5-10-24-21(26-19)25-17-3-8-23-9-4-17/h1-5,8-10,13,18H,6-7,11-12H2,(H,23,24,25,26).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 373.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 66571025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).