5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H13BrFN3O2 — CID 107636250

IUPAC5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Nc2cc(F)ccc2Br)c(C(=O)O)n1
InChIInChI=1S/C14H13BrFN3O2/c1-7(2)13-17-6-11(12(19-13)14(20)21)18-10-5-8(16)3-4-9(10)15/h3-7,18H,1-2H3,(H,20,21)
InChIKeyPDRCIZYPKJHGRH-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.94
Rot. Bonds4

About 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 107636250) has the molecular formula C14H13BrFN3O2 and a molecular weight of 354.18 g/mol. Its IUPAC name is 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID107636250
Molecular FormulaC14H13BrFN3O2
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC Name5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Nc2cc(F)ccc2Br)c(C(=O)O)n1
InChIInChI=1S/C14H13BrFN3O2/c1-7(2)13-17-6-11(12(19-13)14(20)21)18-10-5-8(16)3-4-9(10)15/h3-7,18H,1-2H3,(H,20,21)
InChIKeyPDRCIZYPKJHGRH-UHFFFAOYSA-N
XLogP3.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic 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

5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63537974
5-(2,4-dimethylanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63539307
5-[(2-methyl-3-pyridinyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 79044079
5-(butan-2-ylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086111
5-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087774
5-amino-N-(2,5-difluorophenyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62152689
5-(2-methylpentan-3-ylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63537840
2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid
CID 62085951
5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086122
N-(2-bromo-5-fluorophenyl)-6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 107639591
6-bromo-N-(2-bromo-5-fluorophenyl)pyridine-3-carboxamide
CID 103753509
5-[(3-methylcyclopentyl)methylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 107413670

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 107636250) is 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(Nc2cc(F)ccc2Br)c(C(=O)O)n1.
What is the InChIKey of 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is PDRCIZYPKJHGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O2/c1-7(2)13-17-6-11(12(19-13)14(20)21)18-10-5-8(16)3-4-9(10)15/h3-7,18H,1-2H3,(H,20,21).
What are the key properties of 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 354.18 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107636250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).