methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate

C12H18N2O3S — CID 114574104

IUPACmethyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H18N2O3S/c1-7(2)12-13-9(15)6-10(14-12)18-8(3)5-11(16)17-4/h6-8H,5H2,1-4H3,(H,13,14,15)
InChIKeySMMAKAJPBMBZMJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate

methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574104) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574104
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H18N2O3S/c1-7(2)12-13-9(15)6-10(14-12)18-8(3)5-11(16)17-4/h6-8H,5H2,1-4H3,(H,13,14,15)
InChIKeySMMAKAJPBMBZMJ-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate with MolForge

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Related Compounds

3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574094
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
methyl 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetate
CID 136973721
4-(2-hydroxyethylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578899
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574093
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
methyl 3-hydroxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoate
CID 137007516
4-(methoxymethyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 135506238
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
CID 66113291
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate
CID 112645747

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574104) is methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is SMMAKAJPBMBZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)12-13-9(15)6-10(14-12)18-8(3)5-11(16)17-4/h6-8H,5H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 270.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).