4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde

C19H14F3N3OS — CID 141249540

IUPAC4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2c(F)cccc2F)c(C=O)c(-c2cc(F)ccc2C)n1
InChIInChI=1S/C19H14F3N3OS/c1-10-6-7-11(20)8-12(10)16-13(9-26)18(25-19(24-16)27-2)23-17-14(21)4-3-5-15(17)22/h3-9H,1-2H3,(H,23,24,25)
InChIKeyMNUSVVDPUYTALE-UHFFFAOYSA-N
MW389.40 g/mol
LogP5.15
Rot. Bonds5

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

4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 141249540) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID141249540
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2c(F)cccc2F)c(C=O)c(-c2cc(F)ccc2C)n1
InChIInChI=1S/C19H14F3N3OS/c1-10-6-7-11(20)8-12(10)16-13(9-26)18(25-19(24-16)27-2)23-17-14(21)4-3-5-15(17)22/h3-9H,1-2H3,(H,23,24,25)
InChIKeyMNUSVVDPUYTALE-UHFFFAOYSA-N
XLogP5.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 55.15
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-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 141249540) is 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1nc(Nc2c(F)cccc2F)c(C=O)c(-c2cc(F)ccc2C)n1.
What is the InChIKey of 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is MNUSVVDPUYTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c1-10-6-7-11(20)8-12(10)16-13(9-26)18(25-19(24-16)27-2)23-17-14(21)4-3-5-15(17)22/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 389.40 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 141249540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).