ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate

C12H18N2O3S — CID 135449605

IUPACethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESCCCSc1nc(C)c(CC(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3S/c1-4-6-18-12-13-8(3)9(11(16)14-12)7-10(15)17-5-2/h4-7H2,1-3H3,(H,13,14,16)
InChIKeySXMWUQOHQORENX-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate

ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate (PubChem CID 135449605) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate
PubChem CID135449605
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESCCCSc1nc(C)c(CC(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3S/c1-4-6-18-12-13-8(3)9(11(16)14-12)7-10(15)17-5-2/h4-7H2,1-3H3,(H,13,14,16)
InChIKeySXMWUQOHQORENX-UHFFFAOYSA-N
XLogP1.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-Hydroxy-6-methyl-2-(pentylsulfanyl)pyrimidin-5-yl]acetic acid
CID 135449608
(4-Hydroxy-6-methyl-2-propylsulfanyl-pyrimidin-5-yl)-acetic acid
CID 135478603
(2-Allylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid butyl ester
CID 135428369
Isobutyl [2-(allylthio)-4-hydroxy-6-methyl-5-pyrimidinyl]acetate
CID 135449229
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid
CID 135450615
Ethyl [4-hydroxy-6-methyl-2-(methylthio)-5-pyrimidinyl]acetate
CID 135455075
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
CID 135450651
[4-Methyl-2-(2-methyl-allylsulfanyl)-6-oxo-1,6-dihydro-pyrimidin-5-yl]-acetic acid
CID 135417004
Methyl 2-((5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135561930
Ethyl [(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 135495988
Methyl 2-[4-hydroxy-6-methyl-2-(pentylsulfanyl)pyrimidin-5-YL]acetate
CID 135447121
2-Methylpropyl 2-{4-hydroxy-6-methyl-2-[(2-methylpropyl)sulfanyl]pyrimidin-5-yl}acetate
CID 135449443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate (CID 135449605) is ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate is CCCSc1nc(C)c(CC(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate?
The InChIKey is SXMWUQOHQORENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-6-18-12-13-8(3)9(11(16)14-12)7-10(15)17-5-2/h4-7H2,1-3H3,(H,13,14,16).
What are the key properties of ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate?
ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate has a molecular weight of 270.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 135449605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).