4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile

C12H6ClF3N4O — CID 115468416

IUPAC4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2nc(N)ncc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H6ClF3N4O/c13-8-5-19-11(18)20-10(8)21-9-2-1-6(4-17)3-7(9)12(14,15)16/h1-3,5H,(H2,18,19,20)
InChIKeyOJNICCBEPHDWJR-UHFFFAOYSA-N
MW314.65 g/mol
LogP3.39
Rot. Bonds2

About 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile

4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile (PubChem CID 115468416) has the molecular formula C12H6ClF3N4O and a molecular weight of 314.65 g/mol. Its IUPAC name is 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
PubChem CID115468416
Molecular FormulaC12H6ClF3N4O
Molecular Weight314.65 g/mol
Exact Mass314.02
IUPAC Name4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2nc(N)ncc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H6ClF3N4O/c13-8-5-19-11(18)20-10(8)21-9-2-1-6(4-17)3-7(9)12(14,15)16/h1-3,5H,(H2,18,19,20)
InChIKeyOJNICCBEPHDWJR-UHFFFAOYSA-N
XLogP3.39
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
CID 115467627
4-[(4-amino-5-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)benzonitrile
CID 83267932
4-[(5-amino-4-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)benzonitrile
CID 115467611
4-(2-tert-butyl-4-methoxyphenoxy)-5-chloropyrimidin-2-amine
CID 80867099
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-(3-aminophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467623
3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 61388483
6-[4-cyano-2-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
CID 115467723
4-[(5-amino-3-chloro-2-pyridinyl)oxy]-3-fluorobenzonitrile
CID 114046415
4-[(6-amino-2-pyridinyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468338
4-(5-bromo-2-chlorophenoxy)-5-chloropyrimidin-2-amine
CID 80880367
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile (CID 115468416) is 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2nc(N)ncc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is OJNICCBEPHDWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4O/c13-8-5-19-11(18)20-10(8)21-9-2-1-6(4-17)3-7(9)12(14,15)16/h1-3,5H,(H2,18,19,20).
What are the key properties of 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile has a molecular weight of 314.65 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chloropyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).