4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde

C18H13Cl2N3O3S — CID 155664577

IUPAC4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCS(=O)(=O)c1nc(Nc2ccccc2Cl)c(C=O)c(-c2ccccc2Cl)n1
InChIInChI=1S/C18H13Cl2N3O3S/c1-27(25,26)18-22-16(11-6-2-3-7-13(11)19)12(10-24)17(23-18)21-15-9-5-4-8-14(15)20/h2-10H,1H3,(H,21,22,23)
InChIKeyALYXETCCFLYQAK-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.41
Rot. Bonds5

About 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde

4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde (PubChem CID 155664577) has the molecular formula C18H13Cl2N3O3S and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
PubChem CID155664577
Molecular FormulaC18H13Cl2N3O3S
Molecular Weight422.29 g/mol
Exact Mass421.01
IUPAC Name4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCS(=O)(=O)c1nc(Nc2ccccc2Cl)c(C=O)c(-c2ccccc2Cl)n1
InChIInChI=1S/C18H13Cl2N3O3S/c1-27(25,26)18-22-16(11-6-2-3-7-13(11)19)12(10-24)17(23-18)21-15-9-5-4-8-14(15)20/h2-10H,1H3,(H,21,22,23)
InChIKeyALYXETCCFLYQAK-UHFFFAOYSA-N
XLogP4.41
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 66893539
6-chloro-5-(2-chlorophenyl)-2-methylsulfonyl-N-propan-2-ylpyrimidin-4-amine
CID 87636483
4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde
CID 150567657
4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde
CID 59639611
4-(2-chlorophenyl)-2-methylsulfonyl-8-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 10158211
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
4-(2-chlorophenyl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 105499892
5-chloro-N-(2-chlorophenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 2985513
4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde
CID 80732979
5-bromo-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 121006304
methyl 5-amino-6-(2-chloroanilino)pyridine-2-carboxylate
CID 114405187
N,2-bis(2-chlorophenyl)-5-methylimidazo[1,2-a]pyridin-3-amine
CID 45254923

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde (CID 155664577) is 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde is CS(=O)(=O)c1nc(Nc2ccccc2Cl)c(C=O)c(-c2ccccc2Cl)n1.
What is the InChIKey of 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The InChIKey is ALYXETCCFLYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3S/c1-27(25,26)18-22-16(11-6-2-3-7-13(11)19)12(10-24)17(23-18)21-15-9-5-4-8-14(15)20/h2-10H,1H3,(H,21,22,23).
What are the key properties of 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde has a molecular weight of 422.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 155664577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).