ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate

C13H20N2O3S — CID 135561935

IUPACethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-6-9-8(3)14-12(15-10(9)16)19-13(4,5)11(17)18-7-2/h6-7H2,1-5H3,(H,14,15,16)
InChIKeyNWGDGAAPWRTQKI-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate

ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate (PubChem CID 135561935) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate
PubChem CID135561935
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-6-9-8(3)14-12(15-10(9)16)19-13(4,5)11(17)18-7-2/h6-7H2,1-5H3,(H,14,15,16)
InChIKeyNWGDGAAPWRTQKI-UHFFFAOYSA-N
XLogP2.07
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630510
methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630511
ethyl 4-[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561909
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
5-ethyl-2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135819031
ethyl 5-amino-1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carboxylate
CID 135912919
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
ethyl N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamate
CID 135551754
5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one
CID 136963664
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135573895
2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135996660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate (CID 135561935) is ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nc(C)c(CC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is NWGDGAAPWRTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-6-9-8(3)14-12(15-10(9)16)19-13(4,5)11(17)18-7-2/h6-7H2,1-5H3,(H,14,15,16).
What are the key properties of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate?
ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 284.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 135561935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).