3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid

C18H15BrN4O2 — CID 113194511

IUPAC3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C18H15BrN4O2/c1-11-9-16(21-15-4-2-3-12(10-15)17(24)25)23-18(20-11)22-14-7-5-13(19)6-8-14/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyBIPKEAIBOZOXPC-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.73
Rot. Bonds5

About 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid

3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194511) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194511
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C18H15BrN4O2/c1-11-9-16(21-15-4-2-3-12(10-15)17(24)25)23-18(20-11)22-14-7-5-13(19)6-8-14/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyBIPKEAIBOZOXPC-UHFFFAOYSA-N
XLogP4.73
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
4-N-(4-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929746
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
2-N-(3-bromophenyl)-4-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929488
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58716209
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194511) is 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BIPKEAIBOZOXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-11-9-16(21-15-4-2-3-12(10-15)17(24)25)23-18(20-11)22-14-7-5-13(19)6-8-14/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 399.25 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).