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

C18H15BrN4O2 — CID 113194948

IUPAC2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2cccc(Br)c2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H15BrN4O2/c1-11-20-16(22-13-6-4-5-12(19)9-13)10-17(21-11)23-15-8-3-2-7-14(15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyICLFOTGDNPCBGW-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.73
Rot. Bonds5

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

2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194948) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194948
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2cccc(Br)c2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H15BrN4O2/c1-11-20-16(22-13-6-4-5-12(19)9-13)10-17(21-11)23-15-8-3-2-7-14(15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyICLFOTGDNPCBGW-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

2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194960
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
6-(3-bromoanilino)-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 112848016
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
CID 18473844
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195124
[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843
6-N-(3-bromophenyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868378

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194948) is 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2cccc(Br)c2)cc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is ICLFOTGDNPCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-11-20-16(22-13-6-4-5-12(19)9-13)10-17(21-11)23-15-8-3-2-7-14(15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[6-(3-bromoanilino)-2-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 2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).