[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate

C15H14N4O7 — CID 2352495

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O
InChIInChI=1S/C15H14N4O7/c1-17-12(16)11(13(21)18(2)15(17)23)10(20)7-26-14(22)8-4-3-5-9(6-8)19(24)25/h3-6H,7,16H2,1-2H3
InChIKeyNYFPOMSTJLYGJF-UHFFFAOYSA-N
MW362.30 g/mol
LogP-0.39
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2352495) has the molecular formula C15H14N4O7 and a molecular weight of 362.30 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2352495
Molecular FormulaC15H14N4O7
Molecular Weight362.30 g/mol
Exact Mass362.09
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O
InChIInChI=1S/C15H14N4O7/c1-17-12(16)11(13(21)18(2)15(17)23)10(20)7-26-14(22)8-4-3-5-9(6-8)19(24)25/h3-6H,7,16H2,1-2H3
InChIKeyNYFPOMSTJLYGJF-UHFFFAOYSA-N
XLogP-0.39
TPSA156.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-iodobenzoate
CID 2476680
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 2469228
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2410558
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2116723
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4519274
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3289990
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2361430
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate (CID 2352495) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate is Cn1c(N)c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is NYFPOMSTJLYGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O7/c1-17-12(16)11(13(21)18(2)15(17)23)10(20)7-26-14(22)8-4-3-5-9(6-8)19(24)25/h3-6H,7,16H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 362.30 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2352495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).