5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

C19H14F3N3O2 — CID 25188387

IUPAC5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)O)c1
InChIInChI=1S/C19H14F3N3O2/c1-11-6-7-16(14(8-11)18(26)27)25-12-9-23-17(24-10-12)13-4-2-3-5-15(13)19(20,21)22/h2-10,25H,1H3,(H,26,27)
InChIKeyNREDONVXIYDRQC-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.91
Rot. Bonds4

About 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (PubChem CID 25188387) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
PubChem CID25188387
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)O)c1
InChIInChI=1S/C19H14F3N3O2/c1-11-6-7-16(14(8-11)18(26)27)25-12-9-23-17(24-10-12)13-4-2-3-5-15(13)19(20,21)22/h2-10,25H,1H3,(H,26,27)
InChIKeyNREDONVXIYDRQC-UHFFFAOYSA-N
XLogP4.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (CID 25188387) is 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is NREDONVXIYDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-11-6-7-16(14(8-11)18(26)27)25-12-9-23-17(24-10-12)13-4-2-3-5-15(13)19(20,21)22/h2-10,25H,1H3,(H,26,27).
What are the key properties of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 373.33 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 25188387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).