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

C20H20F2N4O2S — CID 71515734

IUPACN-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILES[H]N=S(=O)(CC)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C20H20F2N4O2S/c1-3-29(23,27)12-13-5-4-6-15(9-13)25-20-24-11-17(22)19(26-20)16-8-7-14(21)10-18(16)28-2/h4-11,23H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyULVQOPPBCYXVIF-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.74
Rot. Bonds7

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

N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 71515734) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
PubChem CID71515734
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC NameN-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILES[H]N=S(=O)(CC)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C20H20F2N4O2S/c1-3-29(23,27)12-13-5-4-6-15(9-13)25-20-24-11-17(22)19(26-20)16-8-7-14(21)10-18(16)28-2/h4-11,23H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyULVQOPPBCYXVIF-UHFFFAOYSA-N
XLogP4.74
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (CID 71515734) is N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is [H]N=S(=O)(CC)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is ULVQOPPBCYXVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-3-29(23,27)12-13-5-4-6-15(9-13)25-20-24-11-17(22)19(26-20)16-8-7-14(21)10-18(16)28-2/h4-11,23H,3,12H2,1-2H3,(H,24,25,26).
What are the key properties of N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 418.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(ethylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 71515734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).