4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde

C12H8ClF2N3O3S — CID 150567657

IUPAC4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCS(=O)(=O)c1nc(Cl)c(C=O)c(Nc2c(F)cccc2F)n1
InChIInChI=1S/C12H8ClF2N3O3S/c1-22(20,21)12-17-10(13)6(5-19)11(18-12)16-9-7(14)3-2-4-8(9)15/h2-5H,1H3,(H,16,17,18)
InChIKeyILDXENJYKMWOIP-UHFFFAOYSA-N
MW347.73 g/mol
LogP2.37
Rot. Bonds4

About 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde

4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde (PubChem CID 150567657) has the molecular formula C12H8ClF2N3O3S and a molecular weight of 347.73 g/mol. Its IUPAC name is 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde
PubChem CID150567657
Molecular FormulaC12H8ClF2N3O3S
Molecular Weight347.73 g/mol
Exact Mass346.99
IUPAC Name4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCS(=O)(=O)c1nc(Cl)c(C=O)c(Nc2c(F)cccc2F)n1
InChIInChI=1S/C12H8ClF2N3O3S/c1-22(20,21)12-17-10(13)6(5-19)11(18-12)16-9-7(14)3-2-4-8(9)15/h2-5H,1H3,(H,16,17,18)
InChIKeyILDXENJYKMWOIP-UHFFFAOYSA-N
XLogP2.37
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde (CID 150567657) is 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde is CS(=O)(=O)c1nc(Cl)c(C=O)c(Nc2c(F)cccc2F)n1.
What is the InChIKey of 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The InChIKey is ILDXENJYKMWOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O3S/c1-22(20,21)12-17-10(13)6(5-19)11(18-12)16-9-7(14)3-2-4-8(9)15/h2-5H,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde?
4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde has a molecular weight of 347.73 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,6-difluoroanilino)-2-methylsulfonylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 150567657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).