[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C19H22ClN3O3S — CID 8531245

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)c(C)n1
InChIInChI=1S/C19H22ClN3O3S/c1-11-16(12(2)22-19(21-11)27-4)8-9-17(24)26-13(3)18(25)23-15-7-5-6-14(20)10-15/h5-7,10,13H,8-9H2,1-4H3,(H,23,25)/t13-/m1/s1
InChIKeyCHJMSZAJRKVMJC-CYBMUJFWSA-N
MW407.92 g/mol
LogP3.97
Rot. Bonds7

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8531245) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8531245
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)c(C)n1
InChIInChI=1S/C19H22ClN3O3S/c1-11-16(12(2)22-19(21-11)27-4)8-9-17(24)26-13(3)18(25)23-15-7-5-6-14(20)10-15/h5-7,10,13H,8-9H2,1-4H3,(H,23,25)/t13-/m1/s1
InChIKeyCHJMSZAJRKVMJC-CYBMUJFWSA-N
XLogP3.97
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827681
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533043
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 39131647
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533180
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394344
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534443
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55404929
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532259
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951655
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7146984

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8531245) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)c(C)n1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is CHJMSZAJRKVMJC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-11-16(12(2)22-19(21-11)27-4)8-9-17(24)26-13(3)18(25)23-15-7-5-6-14(20)10-15/h5-7,10,13H,8-9H2,1-4H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 407.92 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8531245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).