5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine

C20H19FN4O2S — CID 134231964

IUPAC5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
SMILESCC1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)C1
InChIInChI=1S/C20H19FN4O2S/c1-13-11-25(12-13)28(26,27)19-5-3-2-4-17(19)14-6-7-16(18(21)8-14)15-9-23-20(22)24-10-15/h2-10,13H,11-12H2,1H3,(H2,22,23,24)
InChIKeyNOIJUJMZBHAJSZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.17
Rot. Bonds4

About 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine (PubChem CID 134231964) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
PubChem CID134231964
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
SMILESCC1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)C1
InChIInChI=1S/C20H19FN4O2S/c1-13-11-25(12-13)28(26,27)19-5-3-2-4-17(19)14-6-7-16(18(21)8-14)15-9-23-20(22)24-10-15/h2-10,13H,11-12H2,1H3,(H2,22,23,24)
InChIKeyNOIJUJMZBHAJSZ-UHFFFAOYSA-N
XLogP3.17
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine (CID 134231964) is 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine is CC1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)C1.
What is the InChIKey of 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine?
The InChIKey is NOIJUJMZBHAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-13-11-25(12-13)28(26,27)19-5-3-2-4-17(19)14-6-7-16(18(21)8-14)15-9-23-20(22)24-10-15/h2-10,13H,11-12H2,1H3,(H2,22,23,24).
What are the key properties of 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine has a molecular weight of 398.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 134231964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).