5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid

C20H16FN3O2 — CID 56966984

IUPAC5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1
InChIInChI=1S/C20H16FN3O2/c21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h1-4,7-12,24H,5-6H2,(H,25,26)
InChIKeyJYWVAROGPXKKLF-UHFFFAOYSA-N
MW349.37 g/mol
LogP4.60
Rot. Bonds5

About 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid (PubChem CID 56966984) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid
PubChem CID56966984
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1
InChIInChI=1S/C20H16FN3O2/c21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h1-4,7-12,24H,5-6H2,(H,25,26)
InChIKeyJYWVAROGPXKKLF-UHFFFAOYSA-N
XLogP4.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.60
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-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid (CID 56966984) is 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is JYWVAROGPXKKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h1-4,7-12,24H,5-6H2,(H,25,26).
What are the key properties of 5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 349.37 g/mol, XLogP of 4.60, 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-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 56966984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).