4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde

C18H12F3N3OS — CID 10068052

IUPAC4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2ccc(F)cc2F)c(C=O)c(-c2ccccc2F)n1
InChIInChI=1S/C18H12F3N3OS/c1-26-18-23-16(11-4-2-3-5-13(11)20)12(9-25)17(24-18)22-15-7-6-10(19)8-14(15)21/h2-9H,1H3,(H,22,23,24)
InChIKeyIKAWJOGYPWTEQL-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.84
Rot. Bonds5

About 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde

4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 10068052) has the molecular formula C18H12F3N3OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID10068052
Molecular FormulaC18H12F3N3OS
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2ccc(F)cc2F)c(C=O)c(-c2ccccc2F)n1
InChIInChI=1S/C18H12F3N3OS/c1-26-18-23-16(11-4-2-3-5-13(11)20)12(9-25)17(24-18)22-15-7-6-10(19)8-14(15)21/h2-9H,1H3,(H,22,23,24)
InChIKeyIKAWJOGYPWTEQL-UHFFFAOYSA-N
XLogP4.84
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 10068052) is 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1nc(Nc2ccc(F)cc2F)c(C=O)c(-c2ccccc2F)n1.
What is the InChIKey of 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is IKAWJOGYPWTEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS/c1-26-18-23-16(11-4-2-3-5-13(11)20)12(9-25)17(24-18)22-15-7-6-10(19)8-14(15)21/h2-9H,1H3,(H,22,23,24).
What are the key properties of 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 375.38 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10068052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).