methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate

C15H21BrN4O5 — CID 156791600

IUPACmethyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate
SMILESCOC(=O)C(CNc1cc(Br)cnc1[N+](=O)[O-])N1CC(C)OC(C)C1
InChIInChI=1S/C15H21BrN4O5/c1-9-7-19(8-10(2)25-9)13(15(21)24-3)6-17-12-4-11(16)5-18-14(12)20(22)23/h4-5,9-10,13,17H,6-8H2,1-3H3
InChIKeyCUJWWDDSUMLCCN-UHFFFAOYSA-N
MW417.26 g/mol
LogP1.82
Rot. Bonds6

About methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate

methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate (PubChem CID 156791600) has the molecular formula C15H21BrN4O5 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate
PubChem CID156791600
Molecular FormulaC15H21BrN4O5
Molecular Weight417.26 g/mol
Exact Mass416.07
IUPAC Namemethyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate
SMILESCOC(=O)C(CNc1cc(Br)cnc1[N+](=O)[O-])N1CC(C)OC(C)C1
InChIInChI=1S/C15H21BrN4O5/c1-9-7-19(8-10(2)25-9)13(15(21)24-3)6-17-12-4-11(16)5-18-14(12)20(22)23/h4-5,9-10,13,17H,6-8H2,1-3H3
InChIKeyCUJWWDDSUMLCCN-UHFFFAOYSA-N
XLogP1.82
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

methyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoate
CID 103936716
[5-bromo-2-(propylamino)-3-pyridinyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172208
5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 178001866
methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate
CID 133398953
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
2-(2,6-dimethylmorpholin-4-yl)-3-methoxypropanoic acid
CID 103224473
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methoxypropanoic acid
CID 103224901
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
5-bromo-2-nitropyridine;methyl 2-(5-bromo-2-nitro-3-pyridinyl)acetate
CID 157403267
5-bromo-2-nitropyridine-3-carboxylic acid
CID 131030308
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
CID 175374876
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-nitrophenyl)propanamide
CID 25401165

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate?
The IUPAC name of methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate (CID 156791600) is methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate is COC(=O)C(CNc1cc(Br)cnc1[N+](=O)[O-])N1CC(C)OC(C)C1.
What is the InChIKey of methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate?
The InChIKey is CUJWWDDSUMLCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O5/c1-9-7-19(8-10(2)25-9)13(15(21)24-3)6-17-12-4-11(16)5-18-14(12)20(22)23/h4-5,9-10,13,17H,6-8H2,1-3H3.
What are the key properties of methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate?
methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate has a molecular weight of 417.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate is sourced from PubChem (CID 156791600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).