N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine

C21H24FN5O3S — CID 16666268

IUPACN-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C21H24FN5O3S/c1-3-31(28,29)17-6-4-15(5-7-17)25-21-24-12-18(22)20(26-21)19-13-23-14(2)27(19)16-8-10-30-11-9-16/h4-7,12-13,16H,3,8-11H2,1-2H3,(H,24,25,26)
InChIKeyFDAWKHKYKBSRPL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.68
Rot. Bonds6

About N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine

N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 16666268) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
PubChem CID16666268
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C21H24FN5O3S/c1-3-31(28,29)17-6-4-15(5-7-17)25-21-24-12-18(22)20(26-21)19-13-23-14(2)27(19)16-8-10-30-11-9-16/h4-7,12-13,16H,3,8-11H2,1-2H3,(H,24,25,26)
InChIKeyFDAWKHKYKBSRPL-UHFFFAOYSA-N
XLogP3.68
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (CID 16666268) is N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is CCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1.
What is the InChIKey of N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is FDAWKHKYKBSRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-3-31(28,29)17-6-4-15(5-7-17)25-21-24-12-18(22)20(26-21)19-13-23-14(2)27(19)16-8-10-30-11-9-16/h4-7,12-13,16H,3,8-11H2,1-2H3,(H,24,25,26).
What are the key properties of N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 445.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfonylphenyl)-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 16666268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).