ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate

C9H12N4O3S — CID 137092180

IUPACethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate
SMILESCCOC(=O)/C=N/c1c(N)nc(SC)[nH]c1=O
InChIInChI=1S/C9H12N4O3S/c1-3-16-5(14)4-11-6-7(10)12-9(17-2)13-8(6)15/h4H,3H2,1-2H3,(H3,10,12,13,15)/b11-4+
InChIKeyCQCOHSZLRSKQSP-NYYWCZLTSA-N
MW256.29 g/mol
LogP0.34
Rot. Bonds4

About ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate

ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate (PubChem CID 137092180) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate
PubChem CID137092180
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Nameethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate
SMILESCCOC(=O)/C=N/c1c(N)nc(SC)[nH]c1=O
InChIInChI=1S/C9H12N4O3S/c1-3-16-5(14)4-11-6-7(10)12-9(17-2)13-8(6)15/h4H,3H2,1-2H3,(H3,10,12,13,15)/b11-4+
InChIKeyCQCOHSZLRSKQSP-NYYWCZLTSA-N
XLogP0.34
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
The IUPAC name of ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate (CID 137092180) is ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
The canonical SMILES for ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate is CCOC(=O)/C=N/c1c(N)nc(SC)[nH]c1=O.
What is the InChIKey of ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
The InChIKey is CQCOHSZLRSKQSP-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-3-16-5(14)4-11-6-7(10)12-9(17-2)13-8(6)15/h4H,3H2,1-2H3,(H3,10,12,13,15)/b11-4+.
What are the key properties of ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate has a molecular weight of 256.29 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)imino]acetate is sourced from PubChem (CID 137092180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).