4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine

C20H19F3N4O2S — CID 71515793

IUPAC4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OCC)n2)c1
InChIInChI=1S/C20H19F3N4O2S/c1-3-29-18-9-13(21)4-5-16(18)19-17(23)10-25-20(27-19)26-15-7-12(6-14(22)8-15)11-30(2,24)28/h4-10,24H,3,11H2,1-2H3,(H,25,26,27)
InChIKeyXOTQSFMYDHXIOI-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.88
Rot. Bonds7

About 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine

4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 71515793) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID71515793
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OCC)n2)c1
InChIInChI=1S/C20H19F3N4O2S/c1-3-29-18-9-13(21)4-5-16(18)19-17(23)10-25-20(27-19)26-15-7-12(6-14(22)8-15)11-30(2,24)28/h4-10,24H,3,11H2,1-2H3,(H,25,26,27)
InChIKeyXOTQSFMYDHXIOI-UHFFFAOYSA-N
XLogP4.88
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 71515793) is 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OCC)n2)c1.
What is the InChIKey of 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is XOTQSFMYDHXIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-3-29-18-9-13(21)4-5-16(18)19-17(23)10-25-20(27-19)26-15-7-12(6-14(22)8-15)11-30(2,24)28/h4-10,24H,3,11H2,1-2H3,(H,25,26,27).
What are the key properties of 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 436.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-4-fluorophenyl)-5-fluoro-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71515793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).