2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid

C13H12BrN3O3 — CID 83184960

IUPAC2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCOc1cc(Nc2ncc(C(=O)O)c(C)n2)ccc1Br
InChIInChI=1S/C13H12BrN3O3/c1-7-9(12(18)19)6-15-13(16-7)17-8-3-4-10(14)11(5-8)20-2/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyZZJXYWOAIMHUTR-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid

2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83184960) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
PubChem CID83184960
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCOc1cc(Nc2ncc(C(=O)O)c(C)n2)ccc1Br
InChIInChI=1S/C13H12BrN3O3/c1-7-9(12(18)19)6-15-13(16-7)17-8-3-4-10(14)11(5-8)20-2/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyZZJXYWOAIMHUTR-UHFFFAOYSA-N
XLogP3.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181581
2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83182017
2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
CID 107208994
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
2-(4-ethoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181278
4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
CID 83181873
4-methyl-2-(pyridin-3-ylamino)pyrimidine-5-carboxylic acid
CID 83181577
2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid
CID 107636038
5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82860177
4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid
CID 82859212
N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133340861
5-amino-2-(4-bromo-3-methoxyanilino)pyridine-3-carboxamide
CID 82857322

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid (CID 83184960) is 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid is COc1cc(Nc2ncc(C(=O)O)c(C)n2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is ZZJXYWOAIMHUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-7-9(12(18)19)6-15-13(16-7)17-8-3-4-10(14)11(5-8)20-2/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid?
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 338.16 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83184960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).