2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C19H15F3N4O2 — CID 73295315

IUPAC2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N)c(C(=O)O)c2)c1
InChIInChI=1S/C19H15F3N4O2/c1-10-6-12(11-2-3-15(23)14(9-11)17(27)28)8-13(7-10)25-18-24-5-4-16(26-18)19(20,21)22/h2-9H,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyOBWIGRRHTNYPTQ-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.49
Rot. Bonds4

About 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73295315) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73295315
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N)c(C(=O)O)c2)c1
InChIInChI=1S/C19H15F3N4O2/c1-10-6-12(11-2-3-15(23)14(9-11)17(27)28)8-13(7-10)25-18-24-5-4-16(26-18)19(20,21)22/h2-9H,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyOBWIGRRHTNYPTQ-UHFFFAOYSA-N
XLogP4.49
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73295315) is 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N)c(C(=O)O)c2)c1.
What is the InChIKey of 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is OBWIGRRHTNYPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-10-6-12(11-2-3-15(23)14(9-11)17(27)28)8-13(7-10)25-18-24-5-4-16(26-18)19(20,21)22/h2-9H,23H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 388.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73295315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).