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

C17H21N3O5 — CID 2167794

IUPACpropyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O5/c1-4-10-25-16(21)14-11(3)19(5-2)17(22)18-15(14)12-8-6-7-9-13(12)20(23)24/h6-9,15H,4-5,10H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyJVMUYUGQUJUING-HNNXBMFYSA-N
MW347.37 g/mol
LogP2.91
Rot. Bonds6

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

propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2167794) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2167794
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namepropyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O5/c1-4-10-25-16(21)14-11(3)19(5-2)17(22)18-15(14)12-8-6-7-9-13(12)20(23)24/h6-9,15H,4-5,10H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyJVMUYUGQUJUING-HNNXBMFYSA-N
XLogP2.91
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
propan-2-yl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 722621
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1267946
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177722
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
2-phenoxyethyl (6R)-3-ethyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167232
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528262
propyl (6S)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2260418

Frequently Asked Questions

What is the IUPAC name of propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2167794) is propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JVMUYUGQUJUING-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-10-25-16(21)14-11(3)19(5-2)17(22)18-15(14)12-8-6-7-9-13(12)20(23)24/h6-9,15H,4-5,10H2,1-3H3,(H,18,22)/t15-/m0/s1.
What are the key properties of propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2167794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).