methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate

C10H10N2O3S — CID 170469442

IUPACmethyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(SC)[nH]c1=O
InChIInChI=1S/C10H10N2O3S/c1-15-8(13)5-3-4-7-6-11-10(16-2)12-9(7)14/h6H,5H2,1-2H3,(H,11,12,14)
InChIKeyYQBGYLSKBYPLIK-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.41
Rot. Bonds2

About methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate

methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate (PubChem CID 170469442) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate
PubChem CID170469442
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Namemethyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(SC)[nH]c1=O
InChIInChI=1S/C10H10N2O3S/c1-15-8(13)5-3-4-7-6-11-10(16-2)12-9(7)14/h6H,5H2,1-2H3,(H,11,12,14)
InChIKeyYQBGYLSKBYPLIK-UHFFFAOYSA-N
XLogP0.41
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate?
The IUPAC name of methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate (CID 170469442) is methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate is COC(=O)CC#Cc1cnc(SC)[nH]c1=O.
What is the InChIKey of methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate?
The InChIKey is YQBGYLSKBYPLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-15-8(13)5-3-4-7-6-11-10(16-2)12-9(7)14/h6H,5H2,1-2H3,(H,11,12,14).
What are the key properties of methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate?
methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate has a molecular weight of 238.27 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate is sourced from PubChem (CID 170469442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).