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

C9H12N2O3S — CID 114574109

IUPACmethyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]cn1
InChIInChI=1S/C9H12N2O3S/c1-6(3-9(13)14-2)15-8-4-7(12)10-5-11-8/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyKDETXVQXFCTLBK-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.81
Rot. Bonds4

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

methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574109) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574109
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]cn1
InChIInChI=1S/C9H12N2O3S/c1-6(3-9(13)14-2)15-8-4-7(12)10-5-11-8/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyKDETXVQXFCTLBK-UHFFFAOYSA-N
XLogP0.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574111
4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578927
methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574104
methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
CID 114474956
methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776846
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
CID 83118718
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
CID 66113291
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574094

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574109) is methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1cc(=O)[nH]cn1.
What is the InChIKey of methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is KDETXVQXFCTLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(3-9(13)14-2)15-8-4-7(12)10-5-11-8/h4-6H,3H2,1-2H3,(H,10,11,12).
What are the key properties of methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 228.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).