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

C21H19N5O2 — CID 71295171

IUPAC2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ncccn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C21H19N5O2/c22-14-17-12-15(2-3-19(17)28-18-5-10-27-11-6-18)16-4-9-23-20(13-16)26-21-24-7-1-8-25-21/h1-4,7-9,12-13,18H,5-6,10-11H2,(H,23,24,25,26)
InChIKeyRBZOKIOJSJECGZ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.71
Rot. Bonds5

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

2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile (PubChem CID 71295171) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile
PubChem CID71295171
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ncccn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C21H19N5O2/c22-14-17-12-15(2-3-19(17)28-18-5-10-27-11-6-18)16-4-9-23-20(13-16)26-21-24-7-1-8-25-21/h1-4,7-9,12-13,18H,5-6,10-11H2,(H,23,24,25,26)
InChIKeyRBZOKIOJSJECGZ-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

6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
US10155760, Example 3
CID 118419786
US10155760, Example 21
CID 118420000
US10155760, Example 22
CID 118429872
6-Ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 118753247
6-Ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 118753249
IKK epsilon-IN-1
CID 51049969
(2S,3S)-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10643148
2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879856

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile (CID 71295171) is 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ncccn3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile?
The InChIKey is RBZOKIOJSJECGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-14-17-12-15(2-3-19(17)28-18-5-10-27-11-6-18)16-4-9-23-20(13-16)26-21-24-7-1-8-25-21/h1-4,7-9,12-13,18H,5-6,10-11H2,(H,23,24,25,26).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]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-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).