4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

C19H14F6N4OS — CID 74763137

IUPAC4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N4OS/c1-31(26,30)9-10-4-11(19(23,24)25)6-13(5-10)28-18-27-8-16(22)17(29-18)14-3-2-12(20)7-15(14)21/h2-8,26H,9H2,1H3,(H,27,28,29)
InChIKeyQDGSSDGVRXTZAY-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.50
Rot. Bonds5

About 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 74763137) has the molecular formula C19H14F6N4OS and a molecular weight of 460.40 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID74763137
Molecular FormulaC19H14F6N4OS
Molecular Weight460.40 g/mol
Exact Mass460.08
IUPAC Name4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N4OS/c1-31(26,30)9-10-4-11(19(23,24)25)6-13(5-10)28-18-27-8-16(22)17(29-18)14-3-2-12(20)7-15(14)21/h2-8,26H,9H2,1H3,(H,27,28,29)
InChIKeyQDGSSDGVRXTZAY-UHFFFAOYSA-N
XLogP5.50
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 74763137) is 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is QDGSSDGVRXTZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4OS/c1-31(26,30)9-10-4-11(19(23,24)25)6-13(5-10)28-18-27-8-16(22)17(29-18)14-3-2-12(20)7-15(14)21/h2-8,26H,9H2,1H3,(H,27,28,29).
What are the key properties of 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 460.40 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 74763137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).