ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate

C23H28N4O6 — CID 42742193

IUPACethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2cccc([N+](=O)[O-])c2)nc(C(=O)N2CC(C)OC(C)C2)c1C(=O)OCC
InChIInChI=1S/C23H28N4O6/c1-5-8-18-19(23(29)32-6-2)20(22(28)26-12-14(3)33-15(4)13-26)25-21(24-18)16-9-7-10-17(11-16)27(30)31/h7,9-11,14-15H,5-6,8,12-13H2,1-4H3
InChIKeyWYWSRRYEKKFHNS-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.43
Rot. Bonds7

About ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate

ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate (PubChem CID 42742193) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate
PubChem CID42742193
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Nameethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2cccc([N+](=O)[O-])c2)nc(C(=O)N2CC(C)OC(C)C2)c1C(=O)OCC
InChIInChI=1S/C23H28N4O6/c1-5-8-18-19(23(29)32-6-2)20(22(28)26-12-14(3)33-15(4)13-26)25-21(24-18)16-9-7-10-17(11-16)27(30)31/h7,9-11,14-15H,5-6,8,12-13H2,1-4H3
InChIKeyWYWSRRYEKKFHNS-UHFFFAOYSA-N
XLogP3.43
TPSA124.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 4317454
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-nitrobenzamide
CID 27661299
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate (CID 42742193) is ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate is CCCc1nc(-c2cccc([N+](=O)[O-])c2)nc(C(=O)N2CC(C)OC(C)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate?
The InChIKey is WYWSRRYEKKFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-5-8-18-19(23(29)32-6-2)20(22(28)26-12-14(3)33-15(4)13-26)25-21(24-18)16-9-7-10-17(11-16)27(30)31/h7,9-11,14-15H,5-6,8,12-13H2,1-4H3.
What are the key properties of ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate?
ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dimethylmorpholine-4-carbonyl)-2-(3-nitrophenyl)-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 42742193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).