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

C20H19F4N5O3S — CID 16666111

IUPAC5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C20H19F4N5O3S/c1-33(30,31)14-4-2-12(3-5-14)27-19-26-10-15(21)17(28-19)16-11-25-18(20(22,23)24)29(16)13-6-8-32-9-7-13/h2-5,10-11,13H,6-9H2,1H3,(H,26,27,28)
InChIKeyYUQNECIHZGTCDE-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.00
Rot. Bonds5

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

5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 16666111) has the molecular formula C20H19F4N5O3S and a molecular weight of 485.46 g/mol. Its IUPAC name is 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine
PubChem CID16666111
Molecular FormulaC20H19F4N5O3S
Molecular Weight485.46 g/mol
Exact Mass485.11
IUPAC Name5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C20H19F4N5O3S/c1-33(30,31)14-4-2-12(3-5-14)27-19-26-10-15(21)17(28-19)16-11-25-18(20(22,23)24)29(16)13-6-8-32-9-7-13/h2-5,10-11,13H,6-9H2,1H3,(H,26,27,28)
InChIKeyYUQNECIHZGTCDE-UHFFFAOYSA-N
XLogP4.00
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine (CID 16666111) is 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine is CS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1.
What is the InChIKey of 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is YUQNECIHZGTCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O3S/c1-33(30,31)14-4-2-12(3-5-14)27-19-26-10-15(21)17(28-19)16-11-25-18(20(22,23)24)29(16)13-6-8-32-9-7-13/h2-5,10-11,13H,6-9H2,1H3,(H,26,27,28).
What are the key properties of 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine?
5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 485.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-methylsulfonylphenyl)-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 16666111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).