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

C20H20F2N4O3S — CID 71515791

IUPAC5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc(OC)c1
InChIInChI=1S/C20H20F2N4O3S/c1-28-15-7-12(11-30(3,23)27)6-14(9-15)25-20-24-10-17(22)19(26-20)16-5-4-13(21)8-18(16)29-2/h4-10,23H,11H2,1-3H3,(H,24,25,26)
InChIKeyNYJBTSYJXIHYOP-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.36
Rot. Bonds7

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

5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 71515791) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID71515791
Molecular FormulaC20H20F2N4O3S
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc(OC)c1
InChIInChI=1S/C20H20F2N4O3S/c1-28-15-7-12(11-30(3,23)27)6-14(9-15)25-20-24-10-17(22)19(26-20)16-5-4-13(21)8-18(16)29-2/h4-10,23H,11H2,1-3H3,(H,24,25,26)
InChIKeyNYJBTSYJXIHYOP-UHFFFAOYSA-N
XLogP4.36
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 71515791) is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc(OC)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is NYJBTSYJXIHYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c1-28-15-7-12(11-30(3,23)27)6-14(9-15)25-20-24-10-17(22)19(26-20)16-5-4-13(21)8-18(16)29-2/h4-10,23H,11H2,1-3H3,(H,24,25,26).
What are the key properties of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 434.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71515791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).