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

C18H15BrN4O2 — CID 113195124

IUPAC2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Br)ccc1Nc1cc(Nc2ccccc2C(=O)O)ncn1
InChIInChI=1S/C18H15BrN4O2/c1-11-8-12(19)6-7-14(11)22-16-9-17(21-10-20-16)23-15-5-3-2-4-13(15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyBXXAUVLSFLMWAH-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.73
Rot. Bonds5

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

2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113195124) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113195124
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Br)ccc1Nc1cc(Nc2ccccc2C(=O)O)ncn1
InChIInChI=1S/C18H15BrN4O2/c1-11-8-12(19)6-7-14(11)22-16-9-17(21-10-20-16)23-15-5-3-2-4-13(15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyBXXAUVLSFLMWAH-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-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
6-(4-bromo-2-methylanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109356491
2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid
CID 22269850
N-(4-bromo-2-methylphenyl)-6-fluoropyrimidin-4-amine
CID 115416284
6-N-(4-bromo-2-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112867019
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
6-(4-bromo-2-methylanilino)-N-tert-butylpyrimidine-4-carboxamide
CID 109353932
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113195124) is 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(Br)ccc1Nc1cc(Nc2ccccc2C(=O)O)ncn1.
What is the InChIKey of 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BXXAUVLSFLMWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-11-8-12(19)6-7-14(11)22-16-9-17(21-10-20-16)23-15-5-3-2-4-13(15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[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 2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113195124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).