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

C19H18F2N4O2S — CID 71515605

IUPAC5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C19H18F2N4O2S/c1-27-17-9-13(20)6-7-15(17)18-16(21)10-23-19(25-18)24-14-5-3-4-12(8-14)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)
InChIKeyZALAVZQOVAVODO-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.35
Rot. Bonds6

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

5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 71515605) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID71515605
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C19H18F2N4O2S/c1-27-17-9-13(20)6-7-15(17)18-16(21)10-23-19(25-18)24-14-5-3-4-12(8-14)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)
InChIKeyZALAVZQOVAVODO-UHFFFAOYSA-N
XLogP4.35
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.35
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-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 71515605) is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is ZALAVZQOVAVODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c1-27-17-9-13(20)6-7-15(17)18-16(21)10-23-19(25-18)24-14-5-3-4-12(8-14)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25).
What are the key properties of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 404.44 g/mol, XLogP of 4.35, 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-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71515605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).