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

C11H7BrFN3O2 — CID 114214052

IUPAC4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1ccc(F)cc1Br
InChIInChI=1S/C11H7BrFN3O2/c12-8-3-6(13)1-2-9(8)16-10-7(11(17)18)4-14-5-15-10/h1-5H,(H,17,18)(H,14,15,16)
InChIKeySPZXJBOIYLTRBT-UHFFFAOYSA-N
MW312.10 g/mol
LogP2.82
Rot. Bonds3

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

4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid (PubChem CID 114214052) has the molecular formula C11H7BrFN3O2 and a molecular weight of 312.10 g/mol. Its IUPAC name is 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid
PubChem CID114214052
Molecular FormulaC11H7BrFN3O2
Molecular Weight312.10 g/mol
Exact Mass310.97
IUPAC Name4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1ccc(F)cc1Br
InChIInChI=1S/C11H7BrFN3O2/c12-8-3-6(13)1-2-9(8)16-10-7(11(17)18)4-14-5-15-10/h1-5H,(H,17,18)(H,14,15,16)
InChIKeySPZXJBOIYLTRBT-UHFFFAOYSA-N
XLogP2.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-difluoroanilino)pyrimidine-5-carboxylic acid
CID 115148846
4-(2-fluoroanilino)pyrimidine-5-carboxylic acid
CID 28906049
4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid
CID 114214554
5-bromo-N-(4-fluoro-2-iodophenyl)pyrimidin-4-amine
CID 79772541
4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
CID 115148840
2-(2-bromo-4-fluoroanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 63537312
4-(hydroxyamino)pyrimidine-5-carboxylic acid
CID 127018723
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
CID 63537645
2-(2,4-dibromoanilino)pyridine-3-carboxylic acid
CID 63537003
6-(2-bromo-4-fluoroanilino)-3-chloropyridine-2-carboxylic acid
CID 28939546
5-bromo-N-(2-bromo-4-fluorophenyl)-2-chloropyrimidin-4-amine
CID 79075641
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
CID 107193652

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid (CID 114214052) is 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Nc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid?
The InChIKey is SPZXJBOIYLTRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3O2/c12-8-3-6(13)1-2-9(8)16-10-7(11(17)18)4-14-5-15-10/h1-5H,(H,17,18)(H,14,15,16).
What are the key properties of 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid?
4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid has a molecular weight of 312.10 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).