ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C14H15N3O6 — CID 57110055

IUPACethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H15N3O6/c1-3-23-13(19)11-7(2)15-14(20)16-12(11)9-6-8(17(21)22)4-5-10(9)18/h4-6,11-12,18H,3H2,1-2H3,(H,16,20)
InChIKeyYNKVZXKJCUJZHX-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.70
Rot. Bonds4

About ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57110055) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57110055
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Nameethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H15N3O6/c1-3-23-13(19)11-7(2)15-14(20)16-12(11)9-6-8(17(21)22)4-5-10(9)18/h4-6,11-12,18H,3H2,1-2H3,(H,16,20)
InChIKeyYNKVZXKJCUJZHX-UHFFFAOYSA-N
XLogP1.70
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate 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

ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921268
ethyl (4S,5S,6S)-4-hydroxy-6-(2-hydroxy-5-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227978
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91540393
6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
CID 91122856
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
2-phenoxyethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921416
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
2-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinan-4-yl]-4-nitrophenolate
CID 7161054

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 57110055) is ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)NC1c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YNKVZXKJCUJZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-3-23-13(19)11-7(2)15-14(20)16-12(11)9-6-8(17(21)22)4-5-10(9)18/h4-6,11-12,18H,3H2,1-2H3,(H,16,20).
What are the key properties of ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 321.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57110055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).