4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid

C11H14N4O6 — CID 115292170

IUPAC4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
SMILESCOc1ncnc(NC2(C(=O)O)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O6/c1-20-9-7(15(18)19)8(12-6-13-9)14-11(10(16)17)2-4-21-5-3-11/h6H,2-5H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyLHFVVVYFTFMQCA-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.44
Rot. Bonds5

About 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid

4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid (PubChem CID 115292170) has the molecular formula C11H14N4O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
PubChem CID115292170
Molecular FormulaC11H14N4O6
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
SMILESCOc1ncnc(NC2(C(=O)O)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O6/c1-20-9-7(15(18)19)8(12-6-13-9)14-11(10(16)17)2-4-21-5-3-11/h6H,2-5H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyLHFVVVYFTFMQCA-UHFFFAOYSA-N
XLogP0.44
TPSA136.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.44
H-Bond Donors ≤ 52
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'}

Analyze 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid with MolForge

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Related Compounds

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 81163948
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106102324
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
CID 115292058
[4-[(6-amino-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106301168
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 114170521
1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81165359
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid (CID 115292170) is 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid is COc1ncnc(NC2(C(=O)O)CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid?
The InChIKey is LHFVVVYFTFMQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O6/c1-20-9-7(15(18)19)8(12-6-13-9)14-11(10(16)17)2-4-21-5-3-11/h6H,2-5H2,1H3,(H,16,17)(H,12,13,14).
What are the key properties of 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid?
4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid has a molecular weight of 298.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).