(2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate

C16H17N3O5S — CID 5127955

IUPAC(2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate
SMILESCc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C16H17N3O5S/c1-10-12(15(22)19-16(23)17-10)8-25-9-14(21)24-7-13(20)18-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,20)(H2,17,19,22,23)
InChIKeyBPGYGMZGNQZQLE-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.79
Rot. Bonds7

About (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate

(2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate (PubChem CID 5127955) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate
PubChem CID5127955
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate
SMILESCc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1ccccc1
InChIInChI=1S/C16H17N3O5S/c1-10-12(15(22)19-16(23)17-10)8-25-9-14(21)24-7-13(20)18-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,20)(H2,17,19,22,23)
InChIKeyBPGYGMZGNQZQLE-UHFFFAOYSA-N
XLogP0.79
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
(2-anilino-2-oxoethyl) 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739318
[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773353
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 7995999
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
(2-anilino-2-oxoethyl) 3,3-diphenylpropanoate
CID 7795395
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate
CID 2544168
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944645

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate (CID 5127955) is (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate is Cc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate?
The InChIKey is BPGYGMZGNQZQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-10-12(15(22)19-16(23)17-10)8-25-9-14(21)24-7-13(20)18-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,20)(H2,17,19,22,23).
What are the key properties of (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate?
(2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate has a molecular weight of 363.40 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]acetate is sourced from PubChem (CID 5127955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).