3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid

C18H15BrN4O2 — CID 113193175

IUPAC3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Br)ccc1Nc1cc(Nc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C18H15BrN4O2/c1-11-7-13(19)5-6-15(11)23-17-9-16(20-10-21-17)22-14-4-2-3-12(8-14)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyHUBRBDPUJJVJDP-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.73
Rot. Bonds5

About 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid

3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193175) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193175
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Br)ccc1Nc1cc(Nc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C18H15BrN4O2/c1-11-7-13(19)5-6-15(11)23-17-9-16(20-10-21-17)22-14-4-2-3-12(8-14)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyHUBRBDPUJJVJDP-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

Analyze 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195124
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112867017
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193141
3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193183
6-(4-bromo-2-methylanilino)-N-tert-butylpyrimidine-4-carboxamide
CID 109353932
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
6-(4-bromo-2-methylanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109356491

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193175) is 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(Br)ccc1Nc1cc(Nc2cccc(C(=O)O)c2)ncn1.
What is the InChIKey of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HUBRBDPUJJVJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-11-7-13(19)5-6-15(11)23-17-9-16(20-10-21-17)22-14-4-2-3-12(8-14)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-(4-bromo-2-methylanilino)pyrimidin-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-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).