ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H21N5O7 — CID 40987314

IUPACethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1C
InChIInChI=1S/C16H21N5O7/c1-5-27-15(23)13-8(2)17-16(24)18-11(13)7-28-12(22)6-20-10(4)14(21(25)26)9(3)19-20/h8H,5-7H2,1-4H3,(H2,17,18,24)/t8-/m0/s1
InChIKeyJNNAIUMVSOFKLA-QMMMGPOBSA-N
MW395.37 g/mol
LogP0.47
Rot. Bonds7

About ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40987314) has the molecular formula C16H21N5O7 and a molecular weight of 395.37 g/mol. Its IUPAC name is ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40987314
Molecular FormulaC16H21N5O7
Molecular Weight395.37 g/mol
Exact Mass395.14
IUPAC Nameethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1C
InChIInChI=1S/C16H21N5O7/c1-5-27-15(23)13-8(2)17-16(24)18-11(13)7-28-12(22)6-20-10(4)14(21(25)26)9(3)19-20/h8H,5-7H2,1-4H3,(H2,17,18,24)/t8-/m0/s1
InChIKeyJNNAIUMVSOFKLA-QMMMGPOBSA-N
XLogP0.47
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41093962
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24687935
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
ethyl (4S)-4-methyl-6-[(2-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7795012
ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40943624
ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 18207453
ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55753678
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40987314) is ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JNNAIUMVSOFKLA-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H21N5O7/c1-5-27-15(23)13-8(2)17-16(24)18-11(13)7-28-12(22)6-20-10(4)14(21(25)26)9(3)19-20/h8H,5-7H2,1-4H3,(H2,17,18,24)/t8-/m0/s1.
What are the key properties of ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40987314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).