methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

C9H13N3O3S — CID 114574119

IUPACmethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H13N3O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3,10H2,1-2H3,(H,11,12,13)
InChIKeyZKRSUIMQSQJHHW-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.25
Rot. Bonds4

About methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (PubChem CID 114574119) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
PubChem CID114574119
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H13N3O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3,10H2,1-2H3,(H,11,12,13)
InChIKeyZKRSUIMQSQJHHW-UHFFFAOYSA-N
XLogP0.25
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (CID 114574119) is methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1nc[nH]c(=O)c1N.
What is the InChIKey of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is ZKRSUIMQSQJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3,10H2,1-2H3,(H,11,12,13).
What are the key properties of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 243.29 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 114574119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).