4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid

C13H12BrN3O2 — CID 114214554

IUPAC4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid
SMILESCCc1cc(Br)ccc1Nc1ncncc1C(=O)O
InChIInChI=1S/C13H12BrN3O2/c1-2-8-5-9(14)3-4-11(8)17-12-10(13(18)19)6-15-7-16-12/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyPROWZIBYBPLLRY-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.24
Rot. Bonds4

About 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid

4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid (PubChem CID 114214554) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid
PubChem CID114214554
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid
SMILESCCc1cc(Br)ccc1Nc1ncncc1C(=O)O
InChIInChI=1S/C13H12BrN3O2/c1-2-8-5-9(14)3-4-11(8)17-12-10(13(18)19)6-15-7-16-12/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyPROWZIBYBPLLRY-UHFFFAOYSA-N
XLogP3.24
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid
CID 114214052
2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
CID 81292658
4-N-(4-bromo-2-ethylphenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 81288855
5-bromo-N-(4-bromo-2-ethylphenyl)pyrimidin-2-amine
CID 81288979
N-(4-bromo-2-ethylphenyl)-5-chloro-3-fluoropyridin-2-amine
CID 81288206
4-(2,5-difluoroanilino)pyrimidine-5-carboxylic acid
CID 115148846
4-(2-fluoroanilino)pyrimidine-5-carboxylic acid
CID 28906049
4-N-(4-bromo-2-ethylphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 81292242
4-N-(4-bromo-2-ethylphenyl)-6-propoxypyrimidine-4,5-diamine
CID 81289753
5-N-(4-bromo-2-ethylphenyl)-3-N-methylpyridine-3,5-diamine
CID 104535480
2-(2-ethyl-4-fluoroanilino)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 155452536
5-amino-6-(4-bromo-2-ethylanilino)pyridine-2-carboxamide
CID 114407262

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid (CID 114214554) is 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid is CCc1cc(Br)ccc1Nc1ncncc1C(=O)O.
What is the InChIKey of 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid?
The InChIKey is PROWZIBYBPLLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-2-8-5-9(14)3-4-11(8)17-12-10(13(18)19)6-15-7-16-12/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid?
4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).