[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C18H21N3O4S — CID 42897910

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C18H21N3O4S/c1-11-9-12(2)20-18(19-11)26-10-16(22)25-13(3)17(23)21-14-7-5-6-8-15(14)24-4/h5-9,13H,10H2,1-4H3,(H,21,23)
InChIKeyJPWOLKLCHWDNBA-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.76
Rot. Bonds7

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 42897910) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID42897910
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C18H21N3O4S/c1-11-9-12(2)20-18(19-11)26-10-16(22)25-13(3)17(23)21-14-7-5-6-8-15(14)24-4/h5-9,13H,10H2,1-4H3,(H,21,23)
InChIKeyJPWOLKLCHWDNBA-UHFFFAOYSA-N
XLogP2.76
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46618680
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597294
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42983831
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 16959181
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7952600
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55419043
propan-2-yl 2-[[3-[(2-methoxyphenyl)carbamoyl]-4,6-dimethyl-2-pyridinyl]sulfanyl]acetate
CID 23609877

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 42897910) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is COc1ccccc1NC(=O)C(C)OC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is JPWOLKLCHWDNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-9-12(2)20-18(19-11)26-10-16(22)25-13(3)17(23)21-14-7-5-6-8-15(14)24-4/h5-9,13H,10H2,1-4H3,(H,21,23).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 375.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 42897910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).