dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium

C16H26N5O7+ — CID 91144440

IUPACdimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium
SMILESCO[N+](CC1CN(C(=O)OC(C)(C)C)CCO1)(OC)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C16H26N5O7/c1-16(2,3)28-15(22)19-6-7-27-13(10-19)11-21(25-4,26-5)14-17-8-12(9-18-14)20(23)24/h8-9,13H,6-7,10-11H2,1-5H3/q+1
InChIKeyQZISODAKRWPIPX-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.45
Rot. Bonds6

About dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium

dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium (PubChem CID 91144440) has the molecular formula C16H26N5O7+ and a molecular weight of 400.41 g/mol. Its IUPAC name is dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium.

Molecular Properties

Compound Namedimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium
PubChem CID91144440
Molecular FormulaC16H26N5O7+
Molecular Weight400.41 g/mol
Exact Mass400.18
IUPAC Namedimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium
SMILESCO[N+](CC1CN(C(=O)OC(C)(C)C)CCO1)(OC)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C16H26N5O7/c1-16(2,3)28-15(22)19-6-7-27-13(10-19)11-21(25-4,26-5)14-17-8-12(9-18-14)20(23)24/h8-9,13H,6-7,10-11H2,1-5H3/q+1
InChIKeyQZISODAKRWPIPX-UHFFFAOYSA-N
XLogP1.45
TPSA126.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium with MolForge

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 160517937
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162
tert-butyl 2-[(4-aminopyrazol-1-yl)methyl]morpholine-4-carboxylate
CID 118023184
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558
4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid
CID 175660626
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062

Frequently Asked Questions

What is the IUPAC name of dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium?
The IUPAC name of dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium (CID 91144440) is dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium.
What is the SMILES notation for dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium?
The canonical SMILES for dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium is CO[N+](CC1CN(C(=O)OC(C)(C)C)CCO1)(OC)c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium?
The InChIKey is QZISODAKRWPIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O7/c1-16(2,3)28-15(22)19-6-7-27-13(10-19)11-21(25-4,26-5)14-17-8-12(9-18-14)20(23)24/h8-9,13H,6-7,10-11H2,1-5H3/q+1.
What are the key properties of dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium?
dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium has a molecular weight of 400.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]-(5-nitropyrimidin-2-yl)azanium is sourced from PubChem (CID 91144440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).