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

C8H11N5O5 — CID 135740419

IUPACethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O5/c1-2-18-4(14)3-10-6-5(13(16)17)7(15)12-8(9)11-6/h2-3H2,1H3,(H4,9,10,11,12,15)
InChIKeyYRJPNDHXRJNRKA-UHFFFAOYSA-N
MW257.21 g/mol
LogP-0.76
Rot. Bonds5

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

ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate (PubChem CID 135740419) has the molecular formula C8H11N5O5 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
PubChem CID135740419
Molecular FormulaC8H11N5O5
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Nameethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O5/c1-2-18-4(14)3-10-6-5(13(16)17)7(15)12-8(9)11-6/h2-3H2,1H3,(H4,9,10,11,12,15)
InChIKeyYRJPNDHXRJNRKA-UHFFFAOYSA-N
XLogP-0.76
TPSA153.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate (CID 135740419) is ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate is CCOC(=O)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The InChIKey is YRJPNDHXRJNRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O5/c1-2-18-4(14)3-10-6-5(13(16)17)7(15)12-8(9)11-6/h2-3H2,1H3,(H4,9,10,11,12,15).
What are the key properties of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate has a molecular weight of 257.21 g/mol, XLogP of -0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate is sourced from PubChem (CID 135740419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).