[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate

C16H17N3O5S — CID 7701683

IUPAC[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCSc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O5S/c1-19-14(17)13(15(22)18-16(19)23)11(20)9-24-12(21)7-8-25-10-5-3-2-4-6-10/h2-6H,7-9,17H2,1H3,(H,18,22,23)
InChIKeyIGFNILUYCZTCHO-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.56
Rot. Bonds7

About [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 7701683) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID7701683
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCSc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O5S/c1-19-14(17)13(15(22)18-16(19)23)11(20)9-24-12(21)7-8-25-10-5-3-2-4-6-10/h2-6H,7-9,17H2,1H3,(H,18,22,23)
InChIKeyIGFNILUYCZTCHO-UHFFFAOYSA-N
XLogP0.56
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7698017
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7716425
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7702059
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7697476
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 41408166
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7715552
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7715360
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7696198
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7715947
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573249
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7715358

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 7701683) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate is Cn1c(N)c(C(=O)COC(=O)CCSc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is IGFNILUYCZTCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-19-14(17)13(15(22)18-16(19)23)11(20)9-24-12(21)7-8-25-10-5-3-2-4-6-10/h2-6H,7-9,17H2,1H3,(H,18,22,23).
What are the key properties of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 363.40 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 7701683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).