3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol

C11H16N4O5 — CID 106102324

IUPAC3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCOc1ncnc(NCC2(O)CCOC2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-7-11(16,3-4-20-7)5-12-9-8(15(17)18)10(19-2)14-6-13-9/h6-7,16H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyGNAAWWBPJPJOAV-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.35
Rot. Bonds5

About 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol

3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol (PubChem CID 106102324) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
PubChem CID106102324
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
SMILESCOc1ncnc(NCC2(O)CCOC2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-7-11(16,3-4-20-7)5-12-9-8(15(17)18)10(19-2)14-6-13-9/h6-7,16H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyGNAAWWBPJPJOAV-UHFFFAOYSA-N
XLogP0.35
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.35
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'}

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Related Compounds

3-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106103547
2-methyl-3-[[[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 114143795
3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106103690
3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 114143769
4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 115292170
3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol
CID 106103575
3-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-2-methyloxolan-3-ol
CID 107269634
3-[[[6-(ethylamino)-5-propan-2-ylpyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol
CID 106103523
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 81163948
3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol
CID 106103503
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol (CID 106102324) is 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol is COc1ncnc(NCC2(O)CCOC2C)c1[N+](=O)[O-].
What is the InChIKey of 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol?
The InChIKey is GNAAWWBPJPJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-7-11(16,3-4-20-7)5-12-9-8(15(17)18)10(19-2)14-6-13-9/h6-7,16H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol?
3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol has a molecular weight of 284.27 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106102324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).