ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C16H17N3O6 — CID 2853835

IUPACethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O6/c1-4-25-15(21)13-9(2)17-16(22)18(10(3)20)14(13)11-6-5-7-12(8-11)19(23)24/h5-8,14H,4H2,1-3H3,(H,17,22)
InChIKeyUMPJPEONKFXGFT-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.04
Rot. Bonds4

About ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 2853835) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID2853835
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Nameethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O6/c1-4-25-15(21)13-9(2)17-16(22)18(10(3)20)14(13)11-6-5-7-12(8-11)19(23)24/h5-8,14H,4H2,1-3H3,(H,17,22)
InChIKeyUMPJPEONKFXGFT-UHFFFAOYSA-N
XLogP2.04
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 2853835) is ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is UMPJPEONKFXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-4-25-15(21)13-9(2)17-16(22)18(10(3)20)14(13)11-6-5-7-12(8-11)19(23)24/h5-8,14H,4H2,1-3H3,(H,17,22).
What are the key properties of ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2853835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).