4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

C18H11BrF3N3O2 — CID 91926804

IUPAC4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H11BrF3N3O2/c19-12-5-1-10(2-6-12)14-9-15(18(20,21)22)25-17(24-14)23-13-7-3-11(4-8-13)16(26)27/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyMYLCZYLVGCOJRD-UHFFFAOYSA-N
MW438.20 g/mol
LogP5.37
Rot. Bonds4

About 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 91926804) has the molecular formula C18H11BrF3N3O2 and a molecular weight of 438.20 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID91926804
Molecular FormulaC18H11BrF3N3O2
Molecular Weight438.20 g/mol
Exact Mass437.00
IUPAC Name4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H11BrF3N3O2/c19-12-5-1-10(2-6-12)14-9-15(18(20,21)22)25-17(24-14)23-13-7-3-11(4-8-13)16(26)27/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyMYLCZYLVGCOJRD-UHFFFAOYSA-N
XLogP5.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.20
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (CID 91926804) is 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is MYLCZYLVGCOJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3N3O2/c19-12-5-1-10(2-6-12)14-9-15(18(20,21)22)25-17(24-14)23-13-7-3-11(4-8-13)16(26)27/h1-9H,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 438.20 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91926804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).