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

C18H15BrN4O2 — CID 113194538

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

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

3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194538) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194538
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C18H15BrN4O2/c1-11-8-16(21-14-6-2-4-12(9-14)17(24)25)23-18(20-11)22-15-7-3-5-13(19)10-15/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyLQAPBVOMPHWXTG-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-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
2-N-(3-bromophenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928197
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
2-N-(3-bromophenyl)-4-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929488
2-N-(3-bromophenyl)-4-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928396
2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931959
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194538) is 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is LQAPBVOMPHWXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-11-8-16(21-14-6-2-4-12(9-14)17(24)25)23-18(20-11)22-15-7-3-5-13(19)10-15/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[2-(3-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-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).