3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid

C17H13BrN4O2 — CID 113193173

IUPAC3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIInChI=1S/C17H13BrN4O2/c18-12-4-2-6-14(8-12)22-16-9-15(19-10-20-16)21-13-5-1-3-11(7-13)17(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyKQOQOKWLEHBUSJ-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.42
Rot. Bonds5

About 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid

3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193173) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193173
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Name3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIInChI=1S/C17H13BrN4O2/c18-12-4-2-6-14(8-12)22-16-9-15(19-10-20-16)21-13-5-1-3-11(7-13)17(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyKQOQOKWLEHBUSJ-UHFFFAOYSA-N
XLogP4.42
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
N-(3-bromophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80928582
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
4-N-(3-bromophenyl)pyrimidine-4,6-diamine
CID 80760494
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193062
3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193183
4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 140978166
N-(3-bromophenyl)-6-chloropyrimidin-4-amine
CID 61279992
4-(3-bromoanilino)benzoic acid
CID 55049149

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193173) is 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1.
What is the InChIKey of 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KQOQOKWLEHBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c18-12-4-2-6-14(8-12)22-16-9-15(19-10-20-16)21-13-5-1-3-11(7-13)17(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 385.22 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).