5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate

C16H17N3O7 — CID 134852691

IUPAC5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O7/c1-4-26-14(20)12-9(2)17-15(21)18(16(22)25-3)13(12)10-6-5-7-11(8-10)19(23)24/h5-8,13H,4H2,1-3H3,(H,17,21)/t13-/m1/s1
InChIKeyAUCGXNKHUKEAOR-CYBMUJFWSA-N
MW363.33 g/mol
LogP2.26
Rot. Bonds4

About 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 134852691) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID134852691
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O7/c1-4-26-14(20)12-9(2)17-15(21)18(16(22)25-3)13(12)10-6-5-7-11(8-10)19(23)24/h5-8,13H,4H2,1-3H3,(H,17,21)/t13-/m1/s1
InChIKeyAUCGXNKHUKEAOR-CYBMUJFWSA-N
XLogP2.26
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 86746713
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
propan-2-yl (4S)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801749
propan-2-yl (4R)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11371892
ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788045
3-O-methyl 5-O-propan-2-yl (4R)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 71723314
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
propan-2-yl 6-methyl-3-(methylcarbamoyl)-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801732
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801730
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate
CID 14788026

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 134852691) is 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(=O)N(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is AUCGXNKHUKEAOR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-4-26-14(20)12-9(2)17-15(21)18(16(22)25-3)13(12)10-6-5-7-11(8-10)19(23)24/h5-8,13H,4H2,1-3H3,(H,17,21)/t13-/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 363.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 134852691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).