4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile

C13H7F5N4O — CID 157040458

IUPAC4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile
SMILESCc1c(Oc2c(F)cc(C#N)cc2F)nc(N)nc1C(F)(F)F
InChIInChI=1S/C13H7F5N4O/c1-5-10(13(16,17)18)21-12(20)22-11(5)23-9-7(14)2-6(4-19)3-8(9)15/h2-3H,1H3,(H2,20,21,22)
InChIKeyUPJAVBCZLMPSFW-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.33
Rot. Bonds2

About 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile

4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile (PubChem CID 157040458) has the molecular formula C13H7F5N4O and a molecular weight of 330.22 g/mol. Its IUPAC name is 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile
PubChem CID157040458
Molecular FormulaC13H7F5N4O
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Name4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile
SMILESCc1c(Oc2c(F)cc(C#N)cc2F)nc(N)nc1C(F)(F)F
InChIInChI=1S/C13H7F5N4O/c1-5-10(13(16,17)18)21-12(20)22-11(5)23-9-7(14)2-6(4-19)3-8(9)15/h2-3H,1H3,(H2,20,21,22)
InChIKeyUPJAVBCZLMPSFW-UHFFFAOYSA-N
XLogP3.33
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile?
The IUPAC name of 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile (CID 157040458) is 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile is Cc1c(Oc2c(F)cc(C#N)cc2F)nc(N)nc1C(F)(F)F.
What is the InChIKey of 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile?
The InChIKey is UPJAVBCZLMPSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5N4O/c1-5-10(13(16,17)18)21-12(20)22-11(5)23-9-7(14)2-6(4-19)3-8(9)15/h2-3H,1H3,(H2,20,21,22).
What are the key properties of 4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile?
4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile has a molecular weight of 330.22 g/mol, XLogP of 3.33, 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-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile is sourced from PubChem (CID 157040458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).