5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile

C16H13ClFN3O2 — CID 138576557

IUPAC5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2nc(Cl)ncc2F)ccc1OC1CCOCC1
InChIInChI=1S/C16H13ClFN3O2/c17-16-20-9-13(18)15(21-16)10-1-2-14(11(7-10)8-19)23-12-3-5-22-6-4-12/h1-2,7,9,12H,3-6H2
InChIKeyHUHOYBMPJNDCMG-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.37
Rot. Bonds3

About 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile

5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138576557) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
PubChem CID138576557
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2nc(Cl)ncc2F)ccc1OC1CCOCC1
InChIInChI=1S/C16H13ClFN3O2/c17-16-20-9-13(18)15(21-16)10-1-2-14(11(7-10)8-19)23-12-3-5-22-6-4-12/h1-2,7,9,12H,3-6H2
InChIKeyHUHOYBMPJNDCMG-UHFFFAOYSA-N
XLogP3.37
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551996
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 71295333
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
2-chloro-5-fluoro-4-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 79079653
4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 118142117
2-(oxan-4-yloxy)-5-[2-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551900
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159137789
2-(oxan-4-yloxy)-5-[2-[(2-pyridin-3-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66571459
5-[2-[[5-(3-methoxyazetidin-1-yl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 160584541

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile (CID 138576557) is 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2nc(Cl)ncc2F)ccc1OC1CCOCC1.
What is the InChIKey of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HUHOYBMPJNDCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c17-16-20-9-13(18)15(21-16)10-1-2-14(11(7-10)8-19)23-12-3-5-22-6-4-12/h1-2,7,9,12H,3-6H2.
What are the key properties of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile?
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 333.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138576557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).