2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C12H8ClF4N3O — CID 22061152

IUPAC2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(Cl)ncc2F)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF4N3O/c1-21-9-3-2-6(4-7(9)12(15,16)17)19-10-8(14)5-18-11(13)20-10/h2-5H,1H3,(H,18,19,20)
InChIKeySPIVNGVFFGEFNP-UHFFFAOYSA-N
MW321.66 g/mol
LogP4.04
Rot. Bonds3

About 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine

2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 22061152) has the molecular formula C12H8ClF4N3O and a molecular weight of 321.66 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID22061152
Molecular FormulaC12H8ClF4N3O
Molecular Weight321.66 g/mol
Exact Mass321.03
IUPAC Name2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(Cl)ncc2F)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF4N3O/c1-21-9-3-2-6(4-7(9)12(15,16)17)19-10-8(14)5-18-11(13)20-10/h2-5H,1H3,(H,18,19,20)
InChIKeySPIVNGVFFGEFNP-UHFFFAOYSA-N
XLogP4.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 22061152) is 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine is COc1ccc(Nc2nc(Cl)ncc2F)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is SPIVNGVFFGEFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O/c1-21-9-3-2-6(4-7(9)12(15,16)17)19-10-8(14)5-18-11(13)20-10/h2-5H,1H3,(H,18,19,20).
What are the key properties of 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 321.66 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22061152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).