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

C13H11BrClN3O2 — CID 80732122

IUPAC4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCOc1ccc(Br)cc1Nc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C13H11BrClN3O2/c1-7-16-12(15)9(6-19)13(17-7)18-10-5-8(14)3-4-11(10)20-2/h3-6H,1-2H3,(H,16,17,18)
InChIKeyNHHKOWVRQWXLEA-UHFFFAOYSA-N
MW356.61 g/mol
LogP3.77
Rot. Bonds4

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

4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732122) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732122
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCOc1ccc(Br)cc1Nc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C13H11BrClN3O2/c1-7-16-12(15)9(6-19)13(17-7)18-10-5-8(14)3-4-11(10)20-2/h3-6H,1-2H3,(H,16,17,18)
InChIKeyNHHKOWVRQWXLEA-UHFFFAOYSA-N
XLogP3.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 82860476
4-(2-bromo-4-fluoroanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80732680
4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde
CID 66366723
5-bromo-N-(5-bromo-2-methoxyphenyl)-2-chloropyrimidin-4-amine
CID 79073075
N-(5-bromo-2-methoxyphenyl)-3,5-dichloro-6-hydrazinylpyridin-2-amine
CID 102761817
N-(5-bromo-2-methoxyphenyl)-6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
CID 80979347
4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
CID 80725954
4-N-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80763515
4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde
CID 80725946
N-(5-bromo-2-methoxyphenyl)-2-chloropyridin-4-amine
CID 102824089
5-amino-6-(5-bromo-2-methoxyanilino)pyridine-2-carboxylic acid
CID 114405965
2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63518731

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (CID 80732122) is 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is COc1ccc(Br)cc1Nc1nc(C)nc(Cl)c1C=O.
What is the InChIKey of 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is NHHKOWVRQWXLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-7-16-12(15)9(6-19)13(17-7)18-10-5-8(14)3-4-11(10)20-2/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 356.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).