[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C15H12ClF2N3O3S — CID 42040465

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H12ClF2N3O3S/c1-7(13(22)20-8-3-4-10(17)11(18)5-8)24-14(23)12-9(16)6-19-15(21-12)25-2/h3-7H,1-2H3,(H,20,22)/t7-/m0/s1
InChIKeyIHLSUQYWSSRNND-ZETCQYMHSA-N
MW387.80 g/mol
LogP3.31
Rot. Bonds5

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42040465) has the molecular formula C15H12ClF2N3O3S and a molecular weight of 387.80 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42040465
Molecular FormulaC15H12ClF2N3O3S
Molecular Weight387.80 g/mol
Exact Mass387.03
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H12ClF2N3O3S/c1-7(13(22)20-8-3-4-10(17)11(18)5-8)24-14(23)12-9(16)6-19-15(21-12)25-2/h3-7H,1-2H3,(H,20,22)/t7-/m0/s1
InChIKeyIHLSUQYWSSRNND-ZETCQYMHSA-N
XLogP3.31
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040462
[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42039480
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 46692547
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728433
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753405
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578440
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42040465) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is IHLSUQYWSSRNND-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H12ClF2N3O3S/c1-7(13(22)20-8-3-4-10(17)11(18)5-8)24-14(23)12-9(16)6-19-15(21-12)25-2/h3-7H,1-2H3,(H,20,22)/t7-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 387.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42040465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).