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

C12H18N2O3S — CID 136630511

IUPACmethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCc1c(C)nc(SC(CC)C(=O)OC)[nH]c1=O
InChIInChI=1S/C12H18N2O3S/c1-5-8-7(3)13-12(14-10(8)15)18-9(6-2)11(16)17-4/h9H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyMBCHFRHENJXLJO-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.68
Rot. Bonds5

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

methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 136630511) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID136630511
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCc1c(C)nc(SC(CC)C(=O)OC)[nH]c1=O
InChIInChI=1S/C12H18N2O3S/c1-5-8-7(3)13-12(14-10(8)15)18-9(6-2)11(16)17-4/h9H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyMBCHFRHENJXLJO-UHFFFAOYSA-N
XLogP1.68
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.68
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
ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoate
CID 135561935
methyl (2R)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833806
methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833788
ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
CID 16739694
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
ethyl 4-[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561909
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
CID 136687891
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 135538797
ethyl (2S)-2-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 100634550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (CID 136630511) is methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is CCc1c(C)nc(SC(CC)C(=O)OC)[nH]c1=O.
What is the InChIKey of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is MBCHFRHENJXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-5-8-7(3)13-12(14-10(8)15)18-9(6-2)11(16)17-4/h9H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 270.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 136630511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).