4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde

C18H12F3N3OS — CID 10090852

IUPAC4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2ccc(F)cc2)c(C=O)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H12F3N3OS/c1-26-18-23-16(13-7-4-11(20)8-15(13)21)14(9-25)17(24-18)22-12-5-2-10(19)3-6-12/h2-9H,1H3,(H,22,23,24)
InChIKeyMMQJPIULOQFIMJ-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.84
Rot. Bonds5

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

4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 10090852) has the molecular formula C18H12F3N3OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID10090852
Molecular FormulaC18H12F3N3OS
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Nc2ccc(F)cc2)c(C=O)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H12F3N3OS/c1-26-18-23-16(13-7-4-11(20)8-15(13)21)14(9-25)17(24-18)22-12-5-2-10(19)3-6-12/h2-9H,1H3,(H,22,23,24)
InChIKeyMMQJPIULOQFIMJ-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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Related Compounds

4-(2,6-difluoroanilino)-6-(5-fluoro-2-methylphenyl)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 141249540
carbon dioxide;4-(2,4-difluorophenyl)-2-methylsulfanyl-7-oxo-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid;4-(2,4-difluorophenyl)-2-methylsulfanyl-6-(2,4,6-trifluoroanilino)pyrimidine-5-carbaldehyde;4-(2,4-difluorophenyl)-2-methylsulfanyl-8-(2,4,6-trifluorophenyl)pyrido[2,3-d]pyrimidin-7-one;5,5-dimethylcyclohexane-1,3-dione;methane;oxolane;propan-2-one
CID 157431828
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822737
N-(4-methylphenyl)-2-methylsulfanylquinazolin-4-amine
CID 86199310
4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 141065190
4-chloro-6-(2-chloro-4-fluorophenyl)-2-methylpyrimidine-5-carbaldehyde
CID 113324917
2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde
CID 130431538
4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
CID 155664527
N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine
CID 25168541
6-fluoro-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine
CID 14461153
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 10090852) is 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1nc(Nc2ccc(F)cc2)c(C=O)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is MMQJPIULOQFIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS/c1-26-18-23-16(13-7-4-11(20)8-15(13)21)14(9-25)17(24-18)22-12-5-2-10(19)3-6-12/h2-9H,1H3,(H,22,23,24).
What are the key properties of 4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-(2,4-difluorophenyl)-6-(4-fluoroanilino)-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-difluorophenyl)-6-(4-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10090852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).