2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23N3O6 — CID 23829545

IUPAC2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6/c1-4-11(5-2)9-27-17(23)15-10(3)19-18(24)20-16(15)12-6-7-14(22)13(8-12)21(25)26/h6-8,11,16,22H,4-5,9H2,1-3H3,(H2,19,20,24)
InChIKeyDEEYJWMXXZBHQY-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.91
Rot. Bonds7

About 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 23829545) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID23829545
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6/c1-4-11(5-2)9-27-17(23)15-10(3)19-18(24)20-16(15)12-6-7-14(22)13(8-12)21(25)26/h6-8,11,16,22H,4-5,9H2,1-3H3,(H2,19,20,24)
InChIKeyDEEYJWMXXZBHQY-UHFFFAOYSA-N
XLogP2.91
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.91
H-Bond Donors ≤ 53
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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Related Compounds

2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350
[(2S)-2-methylpentyl] (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088979
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-phenylethyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1349831
cyclohexyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099409
cyclooctyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105185
cyclohexyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099410
(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099518
ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422
2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091107
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002
4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 4753404

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 23829545) is 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DEEYJWMXXZBHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-4-11(5-2)9-27-17(23)15-10(3)19-18(24)20-16(15)12-6-7-14(22)13(8-12)21(25)26/h6-8,11,16,22H,4-5,9H2,1-3H3,(H2,19,20,24).
What are the key properties of 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23829545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).