4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde

C18H11F4N3OS — CID 10046078

IUPAC4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2cccc(F)c2F)c(C=O)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H11F4N3OS/c1-27-18-24-16(10-6-5-9(19)7-13(10)21)11(8-26)17(25-18)23-14-4-2-3-12(20)15(14)22/h2-8H,1H3,(H,23,24,25)
InChIKeyKCROWODVCUUNFN-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.98
Rot. Bonds5

About 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde

4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 10046078) has the molecular formula C18H11F4N3OS and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID10046078
Molecular FormulaC18H11F4N3OS
Molecular Weight393.37 g/mol
Exact Mass393.06
IUPAC Name4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2cccc(F)c2F)c(C=O)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H11F4N3OS/c1-27-18-24-16(10-6-5-9(19)7-13(10)21)11(8-26)17(25-18)23-14-4-2-3-12(20)15(14)22/h2-8H,1H3,(H,23,24,25)
InChIKeyKCROWODVCUUNFN-UHFFFAOYSA-N
XLogP4.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.98
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-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 10046078) is 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1nc(Nc2cccc(F)c2F)c(C=O)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is KCROWODVCUUNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3OS/c1-27-18-24-16(10-6-5-9(19)7-13(10)21)11(8-26)17(25-18)23-14-4-2-3-12(20)15(14)22/h2-8H,1H3,(H,23,24,25).
What are the key properties of 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 393.37 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoroanilino)-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10046078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).