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

C9H13N5O3 — CID 137092182

IUPACethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate
SMILESCCOC(=O)/C=N/c1c(NC)nc(N)[nH]c1=O
InChIInChI=1S/C9H13N5O3/c1-3-17-5(15)4-12-6-7(11-2)13-9(10)14-8(6)16/h4H,3H2,1-2H3,(H4,10,11,13,14,16)/b12-4+
InChIKeyDFDNRINPAOZAED-UUILKARUSA-N
MW239.23 g/mol
LogP-0.34
Rot. Bonds4

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

ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate (PubChem CID 137092182) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate
PubChem CID137092182
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Nameethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate
SMILESCCOC(=O)/C=N/c1c(NC)nc(N)[nH]c1=O
InChIInChI=1S/C9H13N5O3/c1-3-17-5(15)4-12-6-7(11-2)13-9(10)14-8(6)16/h4H,3H2,1-2H3,(H4,10,11,13,14,16)/b12-4+
InChIKeyDFDNRINPAOZAED-UUILKARUSA-N
XLogP-0.34
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
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-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate?
The IUPAC name of ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate (CID 137092182) is ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate.
What is the SMILES notation for ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate?
The canonical SMILES for ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate is CCOC(=O)/C=N/c1c(NC)nc(N)[nH]c1=O.
What is the InChIKey of ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate?
The InChIKey is DFDNRINPAOZAED-UUILKARUSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-3-17-5(15)4-12-6-7(11-2)13-9(10)14-8(6)16/h4H,3H2,1-2H3,(H4,10,11,13,14,16)/b12-4+.
What are the key properties of ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate?
ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate has a molecular weight of 239.23 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]imino]acetate is sourced from PubChem (CID 137092182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).