4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

C12H8BrClFN3O — CID 80732680

IUPAC4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2ccc(F)cc2Br)n1
InChIInChI=1S/C12H8BrClFN3O/c1-6-16-11(14)8(5-19)12(17-6)18-10-3-2-7(15)4-9(10)13/h2-5H,1H3,(H,16,17,18)
InChIKeyHIFKRNZNQFXUAX-UHFFFAOYSA-N
MW344.57 g/mol
LogP3.90
Rot. Bonds3

About 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732680) has the molecular formula C12H8BrClFN3O and a molecular weight of 344.57 g/mol. Its IUPAC name is 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732680
Molecular FormulaC12H8BrClFN3O
Molecular Weight344.57 g/mol
Exact Mass342.95
IUPAC Name4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2ccc(F)cc2Br)n1
InChIInChI=1S/C12H8BrClFN3O/c1-6-16-11(14)8(5-19)12(17-6)18-10-3-2-7(15)4-9(10)13/h2-5H,1H3,(H,16,17,18)
InChIKeyHIFKRNZNQFXUAX-UHFFFAOYSA-N
XLogP3.90
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde
CID 80732979
4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80732122
N-(2-bromo-4-fluorophenyl)-6-chloro-2-methylpyrimidin-4-amine
CID 62481305
N-(2-bromo-4-fluorophenyl)-3,5,6-trichloropyridin-2-amine
CID 102749919
4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 82860476
N-(2-bromo-4-fluorophenyl)-4-chloro-1,2,5-thiadiazol-3-amine
CID 43808120
4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
CID 80725954
6-chloro-N-(2-chloro-5-fluorophenyl)-2,5-dimethylpyrimidin-4-amine
CID 107530513
6-chloro-N-(2,5-difluorophenyl)-2,5-dimethylpyrimidin-4-amine
CID 63733892
5-bromo-N-(2-bromo-4-fluorophenyl)-2-chloropyrimidin-4-amine
CID 79075641
4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde
CID 80725946
2-(2-bromo-4-fluoroanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 63537312

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (CID 80732680) is 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Nc2ccc(F)cc2Br)n1.
What is the InChIKey of 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is HIFKRNZNQFXUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN3O/c1-6-16-11(14)8(5-19)12(17-6)18-10-3-2-7(15)4-9(10)13/h2-5H,1H3,(H,16,17,18).
What are the key properties of 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 344.57 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).