methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

C9H11BrN2O3S — CID 114574102

IUPACmethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyWQNZSJDLHDTYNE-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.58
Rot. Bonds4

About methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574102) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574102
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Namemethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyWQNZSJDLHDTYNE-UHFFFAOYSA-N
XLogP1.58
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate with MolForge

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Related Compounds

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354910
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
methyl 2-[1-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776920
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573937
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573947
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574060
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574092
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574105
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574110
methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574111

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574102) is methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is WQNZSJDLHDTYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,14).
What are the key properties of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 307.17 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).