[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C15H12ClF2N3O3S — CID 42040462

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C15H12ClF2N3O3S/c1-7(13(22)20-12-9(17)4-3-5-10(12)18)24-14(23)11-8(16)6-19-15(21-11)25-2/h3-7H,1-2H3,(H,20,22)/t7-/m1/s1
InChIKeyMKXQMRGDRXEARX-SSDOTTSWSA-N
MW387.80 g/mol
LogP3.31
Rot. Bonds5

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42040462) has the molecular formula C15H12ClF2N3O3S and a molecular weight of 387.80 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42040462
Molecular FormulaC15H12ClF2N3O3S
Molecular Weight387.80 g/mol
Exact Mass387.03
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C15H12ClF2N3O3S/c1-7(13(22)20-12-9(17)4-3-5-10(12)18)24-14(23)11-8(16)6-19-15(21-11)25-2/h3-7H,1-2H3,(H,20,22)/t7-/m1/s1
InChIKeyMKXQMRGDRXEARX-SSDOTTSWSA-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

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040465
[(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
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42896727
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950375
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578454
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 46624157
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416666
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55417919
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309839

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42040462) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)n1.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is MKXQMRGDRXEARX-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H12ClF2N3O3S/c1-7(13(22)20-12-9(17)4-3-5-10(12)18)24-14(23)11-8(16)6-19-15(21-11)25-2/h3-7H,1-2H3,(H,20,22)/t7-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[(2R)-1-(2,6-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 [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42040462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).