5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine

C11H14N4O2 — CID 136536151

IUPAC5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CC23CCCC3)nc1
InChIInChI=1S/C11H14N4O2/c16-15(17)8-6-12-10(13-7-8)14-9-5-11(9)3-1-2-4-11/h6-7,9H,1-5H2,(H,12,13,14)
InChIKeyQRPCAAYIOPKEHA-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.13
Rot. Bonds3

About 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine

5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine (PubChem CID 136536151) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine
PubChem CID136536151
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CC23CCCC3)nc1
InChIInChI=1S/C11H14N4O2/c16-15(17)8-6-12-10(13-7-8)14-9-5-11(9)3-1-2-4-11/h6-7,9H,1-5H2,(H,12,13,14)
InChIKeyQRPCAAYIOPKEHA-UHFFFAOYSA-N
XLogP2.13
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66248927
1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
CID 61292190
N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 103353913
5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
CID 133468041
N-[(1-ethylcyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 113434433
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-nitropyrimidin-2-amine
CID 61212119
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66239913
N-(1-cyclohexylpropyl)-5-nitropyrimidin-2-amine
CID 55069697
2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162217
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine?
The IUPAC name of 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine (CID 136536151) is 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine is O=[N+]([O-])c1cnc(NC2CC23CCCC3)nc1.
What is the InChIKey of 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine?
The InChIKey is QRPCAAYIOPKEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c16-15(17)8-6-12-10(13-7-8)14-9-5-11(9)3-1-2-4-11/h6-7,9H,1-5H2,(H,12,13,14).
What are the key properties of 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine?
5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine has a molecular weight of 234.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 136536151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).