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

C12H18N2O3S — CID 135877985

IUPACmethyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCCc1cc(=O)[nH]c(SCCCC(=O)OC)n1
InChIInChI=1S/C12H18N2O3S/c1-3-5-9-8-10(15)14-12(13-9)18-7-4-6-11(16)17-2/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyIZTOLEOBVCPKRG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.77
Rot. Bonds7

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

methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 135877985) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID135877985
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCCc1cc(=O)[nH]c(SCCCC(=O)OC)n1
InChIInChI=1S/C12H18N2O3S/c1-3-5-9-8-10(15)14-12(13-9)18-7-4-6-11(16)17-2/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyIZTOLEOBVCPKRG-UHFFFAOYSA-N
XLogP1.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanyl-6-propyl-1H-pyrimidin-4-one
CID 135412238
2-(4-Hydroxy-6-propyl-2-pyrimidinylthio)acetamide
CID 135415403
Methyl 2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)acetate
CID 135412048
Ethyl {[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]acetyl}carbamate
CID 135414675
2-Ethylthio-4-hydroxy-6-propylpyrimidine
CID 135402275
2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one
CID 151217144
2-(sec-Butylthio)-6-propylpyrimidin-4(3H)-one
CID 135485971
Methyl 2-((4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135561576
2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135600162
[(4-Ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetic acid
CID 135704487
2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
CID 135429860
2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135561381

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate (CID 135877985) is methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate is CCCc1cc(=O)[nH]c(SCCCC(=O)OC)n1.
What is the InChIKey of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is IZTOLEOBVCPKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-5-9-8-10(15)14-12(13-9)18-7-4-6-11(16)17-2/h8H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate?
methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 270.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 135877985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).