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

C19H17F3N4O2S — CID 71515731

IUPAC5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-28-17-8-12(20)3-4-15(17)18-16(22)9-24-19(26-18)25-14-6-11(5-13(21)7-14)10-29(2,23)27/h3-9,23H,10H2,1-2H3,(H,24,25,26)
InChIKeyNSJOYQIOHVHMCZ-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.49
Rot. Bonds6

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

5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 71515731) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID71515731
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-28-17-8-12(20)3-4-15(17)18-16(22)9-24-19(26-18)25-14-6-11(5-13(21)7-14)10-29(2,23)27/h3-9,23H,10H2,1-2H3,(H,24,25,26)
InChIKeyNSJOYQIOHVHMCZ-UHFFFAOYSA-N
XLogP4.49
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 71515731) is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is NSJOYQIOHVHMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-28-17-8-12(20)3-4-15(17)18-16(22)9-24-19(26-18)25-14-6-11(5-13(21)7-14)10-29(2,23)27/h3-9,23H,10H2,1-2H3,(H,24,25,26).
What are the key properties of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 422.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71515731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).