N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide

C22H22N6O5 — CID 92641097

IUPACN-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide
SMILESC[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C22H22N6O5/c1-14-12-26(13-15(2)33-14)20-18(22(30)27-9-4-3-8-19(27)24-20)11-23-25-21(29)16-6-5-7-17(10-16)28(31)32/h3-11,14-15H,12-13H2,1-2H3,(H,25,29)/b23-11-/t14-,15-/m1/s1
InChIKeyNBTNWAQPHPOOTR-LOLMRRMXSA-N
MW450.46 g/mol
LogP1.98
Rot. Bonds5

About N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide

N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide (PubChem CID 92641097) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide
PubChem CID92641097
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC NameN-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide
SMILESC[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C22H22N6O5/c1-14-12-26(13-15(2)33-14)20-18(22(30)27-9-4-3-8-19(27)24-20)11-23-25-21(29)16-6-5-7-17(10-16)28(31)32/h3-11,14-15H,12-13H2,1-2H3,(H,25,29)/b23-11-/t14-,15-/m1/s1
InChIKeyNBTNWAQPHPOOTR-LOLMRRMXSA-N
XLogP1.98
TPSA131.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide with MolForge

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Related Compounds

(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 7460369
2-hydroxy-N-[(Z)-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 6030150
2-hydroxy-N-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 4572522
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide (CID 92641097) is N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide is C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1.
What is the InChIKey of N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide?
The InChIKey is NBTNWAQPHPOOTR-LOLMRRMXSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-14-12-26(13-15(2)33-14)20-18(22(30)27-9-4-3-8-19(27)24-20)11-23-25-21(29)16-6-5-7-17(10-16)28(31)32/h3-11,14-15H,12-13H2,1-2H3,(H,25,29)/b23-11-/t14-,15-/m1/s1.
What are the key properties of N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide?
N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide has a molecular weight of 450.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 92641097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).