5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C18H13ClF3N3O2 — CID 166882327

IUPAC5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCOc1cc(-c2cnc(Nc3ccccc3OC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C18H13ClF3N3O2/c1-26-16-8-11(6-7-13(16)19)12-9-23-17(24-10-12)25-14-4-2-3-5-15(14)27-18(20,21)22/h2-10H,1H3,(H,23,24,25)
InChIKeyIGTPWOVSAVQTOF-UHFFFAOYSA-N
MW395.77 g/mol
LogP5.45
Rot. Bonds5

About 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine

5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 166882327) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID166882327
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCOc1cc(-c2cnc(Nc3ccccc3OC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C18H13ClF3N3O2/c1-26-16-8-11(6-7-13(16)19)12-9-23-17(24-10-12)25-14-4-2-3-5-15(14)27-18(20,21)22/h2-10H,1H3,(H,23,24,25)
InChIKeyIGTPWOVSAVQTOF-UHFFFAOYSA-N
XLogP5.45
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.77
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 166882327) is 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine is COc1cc(-c2cnc(Nc3ccccc3OC(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is IGTPWOVSAVQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-26-16-8-11(6-7-13(16)19)12-9-23-17(24-10-12)25-14-4-2-3-5-15(14)27-18(20,21)22/h2-10H,1H3,(H,23,24,25).
What are the key properties of 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 395.77 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 166882327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).