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

C8H11N5O3 — CID 137048087

IUPACethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate
SMILESCCOC(=O)/C=N/c1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C8H11N5O3/c1-2-16-4(14)3-11-5-6(9)12-8(10)13-7(5)15/h3H,2H2,1H3,(H5,9,10,12,13,15)/b11-3+
InChIKeyGVUREGMICHVBEE-QDEBKDIKSA-N
MW225.21 g/mol
LogP-0.80
Rot. Bonds3

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

ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate (PubChem CID 137048087) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate
PubChem CID137048087
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Nameethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate
SMILESCCOC(=O)/C=N/c1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C8H11N5O3/c1-2-16-4(14)3-11-5-6(9)12-8(10)13-7(5)15/h3H,2H2,1H3,(H5,9,10,12,13,15)/b11-3+
InChIKeyGVUREGMICHVBEE-QDEBKDIKSA-N
XLogP-0.80
TPSA136.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-0.80
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-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
The IUPAC name of ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate (CID 137048087) is ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate.
What is the SMILES notation for ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
The canonical SMILES for ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate is CCOC(=O)/C=N/c1c(N)nc(N)[nH]c1=O.
What is the InChIKey of ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
The InChIKey is GVUREGMICHVBEE-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H11N5O3/c1-2-16-4(14)3-11-5-6(9)12-8(10)13-7(5)15/h3H,2H2,1H3,(H5,9,10,12,13,15)/b11-3+.
What are the key properties of ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate?
ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate has a molecular weight of 225.21 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)imino]acetate is sourced from PubChem (CID 137048087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).