3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane

C12H17N5O3 — CID 115314793

IUPAC3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ncnc(N2CCC3CCC(C2)N3)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3/c1-20-12-10(17(18)19)11(13-7-14-12)16-5-4-8-2-3-9(6-16)15-8/h7-9,15H,2-6H2,1H3
InChIKeyOJNFPRJSTZZDCO-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.72
Rot. Bonds3

About 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane

3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314793) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314793
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ncnc(N2CCC3CCC(C2)N3)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3/c1-20-12-10(17(18)19)11(13-7-14-12)16-5-4-8-2-3-9(6-16)15-8/h7-9,15H,2-6H2,1H3
InChIKeyOJNFPRJSTZZDCO-UHFFFAOYSA-N
XLogP0.72
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116636958
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
[6-(3-methoxy-4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]hydrazine
CID 102971973
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-6-methylthieno[2,3-d]pyrimidine
CID 115314651
6-(4-methoxypiperidin-1-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 112726566
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314793) is 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane is COc1ncnc(N2CCC3CCC(C2)N3)c1[N+](=O)[O-].
What is the InChIKey of 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is OJNFPRJSTZZDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-20-12-10(17(18)19)11(13-7-14-12)16-5-4-8-2-3-9(6-16)15-8/h7-9,15H,2-6H2,1H3.
What are the key properties of 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 279.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).