4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C20H21FN4O4 — CID 172592733

IUPAC4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCOC4=O)c3)n2)CC1
InChIInChI=1S/C20H21FN4O4/c21-16-11-22-19(23-14-6-4-12(5-7-14)18(26)27)24-17(16)13-2-1-3-15(10-13)25-8-9-29-20(25)28/h1-3,10-12,14H,4-9H2,(H,26,27)(H,22,23,24)
InChIKeyISPSLXSRYXLYCE-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.29
Rot. Bonds5

About 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 172592733) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID172592733
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCOC4=O)c3)n2)CC1
InChIInChI=1S/C20H21FN4O4/c21-16-11-22-19(23-14-6-4-12(5-7-14)18(26)27)24-17(16)13-2-1-3-15(10-13)25-8-9-29-20(25)28/h1-3,10-12,14H,4-9H2,(H,26,27)(H,22,23,24)
InChIKeyISPSLXSRYXLYCE-UHFFFAOYSA-N
XLogP3.29
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 172592733) is 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCOC4=O)c3)n2)CC1.
What is the InChIKey of 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ISPSLXSRYXLYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-16-11-22-19(23-14-6-4-12(5-7-14)18(26)27)24-17(16)13-2-1-3-15(10-13)25-8-9-29-20(25)28/h1-3,10-12,14H,4-9H2,(H,26,27)(H,22,23,24).
What are the key properties of 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172592733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).