2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid

C12H7BrN4O2 — CID 107543129

IUPAC2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
SMILESN#Cc1ccnc(Nc2ccc(Br)c(C(=O)O)c2)n1
InChIInChI=1S/C12H7BrN4O2/c13-10-2-1-7(5-9(10)11(18)19)16-12-15-4-3-8(6-14)17-12/h1-5H,(H,18,19)(H,15,16,17)
InChIKeyINMNRIMMFHJGCT-UHFFFAOYSA-N
MW319.12 g/mol
LogP2.55
Rot. Bonds3

About 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid

2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid (PubChem CID 107543129) has the molecular formula C12H7BrN4O2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
PubChem CID107543129
Molecular FormulaC12H7BrN4O2
Molecular Weight319.12 g/mol
Exact Mass317.98
IUPAC Name2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
SMILESN#Cc1ccnc(Nc2ccc(Br)c(C(=O)O)c2)n1
InChIInChI=1S/C12H7BrN4O2/c13-10-2-1-7(5-9(10)11(18)19)16-12-15-4-3-8(6-14)17-12/h1-5H,(H,18,19)(H,15,16,17)
InChIKeyINMNRIMMFHJGCT-UHFFFAOYSA-N
XLogP2.55
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 115296111
2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
CID 115974233
2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile
CID 107544716
2-anilinopyrimidine-4-carbonitrile
CID 19392543
2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
CID 115296132
2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
CID 107544923
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
CID 107543559
3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107542995
2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid
CID 115296144
2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid
CID 105362170
2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
CID 115296181
2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile
CID 107545386

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid (CID 107543129) is 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid is N#Cc1ccnc(Nc2ccc(Br)c(C(=O)O)c2)n1.
What is the InChIKey of 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
The InChIKey is INMNRIMMFHJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O2/c13-10-2-1-7(5-9(10)11(18)19)16-12-15-4-3-8(6-14)17-12/h1-5H,(H,18,19)(H,15,16,17).
What are the key properties of 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid?
2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid has a molecular weight of 319.12 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 107543129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).