[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C19H26N4O6S — CID 4850286

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C19H26N4O6S/c1-10(2)6-23-17(20)16(18(26)22(5)19(23)27)14(24)7-28-15(25)9-30-8-13-11(3)21-29-12(13)4/h10H,6-9,20H2,1-5H3
InChIKeyXEYYLOVBOXFYSU-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.05
Rot. Bonds9

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 4850286) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID4850286
Molecular FormulaC19H26N4O6S
Molecular Weight438.51 g/mol
Exact Mass438.16
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C19H26N4O6S/c1-10(2)6-23-17(20)16(18(26)22(5)19(23)27)14(24)7-28-15(25)9-30-8-13-11(3)21-29-12(13)4/h10H,6-9,20H2,1-5H3
InChIKeyXEYYLOVBOXFYSU-UHFFFAOYSA-N
XLogP1.05
TPSA139.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

3,5-Dimethyl-4-isoxazolecarboxylic acid [2-(4-amino-1-methyl-2,6-dioxo-3-propyl-5-pyrimidinyl)-2-oxoethyl] ester
CID 2115012
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535671
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 24817859
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methylpropyl)acetamide
CID 24980490
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 24979429
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 24686937
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 24687394
[1-Oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 45797552
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3518107
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 4788116
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362313
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362333

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 4850286) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is XEYYLOVBOXFYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6S/c1-10(2)6-23-17(20)16(18(26)22(5)19(23)27)14(24)7-28-15(25)9-30-8-13-11(3)21-29-12(13)4/h10H,6-9,20H2,1-5H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 438.51 g/mol, XLogP of 1.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 4850286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).