3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide

C17H14BrN5O2 — CID 25138016

IUPAC3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cc(O)ccc3Br)n2)c1
InChIInChI=1S/C17H14BrN5O2/c18-13-5-4-12(24)9-14(13)22-15-6-7-20-17(23-15)21-11-3-1-2-10(8-11)16(19)25/h1-9,24H,(H2,19,25)(H2,20,21,22,23)
InChIKeyRQCALQIWVOZDDF-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.53
Rot. Bonds5

About 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138016) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138016
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cc(O)ccc3Br)n2)c1
InChIInChI=1S/C17H14BrN5O2/c18-13-5-4-12(24)9-14(13)22-15-6-7-20-17(23-15)21-11-3-1-2-10(8-11)16(19)25/h1-9,24H,(H2,19,25)(H2,20,21,22,23)
InChIKeyRQCALQIWVOZDDF-UHFFFAOYSA-N
XLogP3.53
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020
3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
CID 25138027
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
3-[(5-bromo-6-methyl-2-pyridinyl)amino]benzamide
CID 114047764
3-[[2-(3-ethylanilino)pyrimidin-4-yl]amino]-4-methylphenol
CID 123833120
3-[[4-[(3-hydroxy-2-phenylpropyl)amino]pyrimidin-2-yl]amino]benzamide
CID 69192929
4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 44532669

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide (CID 25138016) is 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2nccc(Nc3cc(O)ccc3Br)n2)c1.
What is the InChIKey of 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is RQCALQIWVOZDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c18-13-5-4-12(24)9-14(13)22-15-6-7-20-17(23-15)21-11-3-1-2-10(8-11)16(19)25/h1-9,24H,(H2,19,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 400.24 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).