4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid

C17H13BrN4O2 — CID 56587964

IUPAC4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyNCXZWZMYZVWHNN-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.42
Rot. Bonds5

About 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 56587964) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID56587964
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Name4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKeyNCXZWZMYZVWHNN-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

Analyze 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
4-[[4-[2-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 56587968
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
2-N-(2-bromophenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901822
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 69194326
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968448

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid (CID 56587964) is 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1.
What is the InChIKey of 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is NCXZWZMYZVWHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-bromoanilino)pyrimidin-2-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 4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 56587964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).