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

C11H17N5O5 — CID 135444459

IUPACethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N(C)C)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O5/c1-5-21-7(17)6-15(4)9-8(16(19)20)10(18)13-11(12-9)14(2)3/h5-6H2,1-4H3,(H,12,13,18)
InChIKeyOPEGWKCREYSGMB-UHFFFAOYSA-N
MW299.29 g/mol
LogP-0.26
Rot. Bonds6

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

ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate (PubChem CID 135444459) has the molecular formula C11H17N5O5 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate
PubChem CID135444459
Molecular FormulaC11H17N5O5
Molecular Weight299.29 g/mol
Exact Mass299.12
IUPAC Nameethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N(C)C)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O5/c1-5-21-7(17)6-15(4)9-8(16(19)20)10(18)13-11(12-9)14(2)3/h5-6H2,1-4H3,(H,12,13,18)
InChIKeyOPEGWKCREYSGMB-UHFFFAOYSA-N
XLogP-0.26
TPSA121.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate (CID 135444459) is ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate is CCOC(=O)CN(C)c1nc(N(C)C)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate?
The InChIKey is OPEGWKCREYSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O5/c1-5-21-7(17)6-15(4)9-8(16(19)20)10(18)13-11(12-9)14(2)3/h5-6H2,1-4H3,(H,12,13,18).
What are the key properties of ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate?
ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate has a molecular weight of 299.29 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 135444459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).