N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine

C9H12N4O4 — CID 80876206

IUPACN-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine
SMILESCNc1ncnc(OC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-10-8-7(13(14)15)9(12-5-11-8)17-6-2-3-16-4-6/h5-6H,2-4H2,1H3,(H,10,11,12)
InChIKeyZFYYSBFLSMZFKW-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.59
Rot. Bonds4

About N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine

N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine (PubChem CID 80876206) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine
PubChem CID80876206
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC NameN-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine
SMILESCNc1ncnc(OC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-10-8-7(13(14)15)9(12-5-11-8)17-6-2-3-16-4-6/h5-6H,2-4H2,1H3,(H,10,11,12)
InChIKeyZFYYSBFLSMZFKW-UHFFFAOYSA-N
XLogP0.59
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.59
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

N-methyl-6-(3-methylcyclohexyl)oxy-5-nitropyrimidin-4-amine
CID 80860966
6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 80853472
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate
CID 90158460
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
CID 80861886
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362
N,5-dimethyl-6-(oxetan-3-yloxy)pyrimidin-4-amine
CID 102608806
6-(3-ethylmorpholin-4-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80789029
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine?
The IUPAC name of N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine (CID 80876206) is N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine?
The canonical SMILES for N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine is CNc1ncnc(OC2CCOC2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine?
The InChIKey is ZFYYSBFLSMZFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-10-8-7(13(14)15)9(12-5-11-8)17-6-2-3-16-4-6/h5-6H,2-4H2,1H3,(H,10,11,12).
What are the key properties of N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine?
N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine has a molecular weight of 240.22 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine is sourced from PubChem (CID 80876206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).