5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid

C20H15F2N3O2 — CID 46847425

IUPAC5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cccc2F)nc1
InChIInChI=1S/C20H15F2N3O2/c21-15-2-1-3-16(22)18(15)19-23-9-13(10-24-19)25-17-7-6-12(11-4-5-11)8-14(17)20(26)27/h1-3,6-11,25H,4-5H2,(H,26,27)
InChIKeySLSURDZCCVUGLR-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.74
Rot. Bonds5

About 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid (PubChem CID 46847425) has the molecular formula C20H15F2N3O2 and a molecular weight of 367.36 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
PubChem CID46847425
Molecular FormulaC20H15F2N3O2
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cccc2F)nc1
InChIInChI=1S/C20H15F2N3O2/c21-15-2-1-3-16(22)18(15)19-23-9-13(10-24-19)25-17-7-6-12(11-4-5-11)8-14(17)20(26)27/h1-3,6-11,25H,4-5H2,(H,26,27)
InChIKeySLSURDZCCVUGLR-UHFFFAOYSA-N
XLogP4.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid (CID 46847425) is 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cccc2F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is SLSURDZCCVUGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2/c21-15-2-1-3-16(22)18(15)19-23-9-13(10-24-19)25-17-7-6-12(11-4-5-11)8-14(17)20(26)27/h1-3,6-11,25H,4-5H2,(H,26,27).
What are the key properties of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 367.36 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 46847425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).