N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine

C9H14N4O3 — CID 80861886

IUPACN-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-9(2,3)16-8-6(13(14)15)7(10-4)11-5-12-8/h5H,1-4H3,(H,10,11,12)
InChIKeyQIOAAPUYRVINSM-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.60
Rot. Bonds3

About N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine

N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine (PubChem CID 80861886) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
PubChem CID80861886
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-9(2,3)16-8-6(13(14)15)7(10-4)11-5-12-8/h5H,1-4H3,(H,10,11,12)
InChIKeyQIOAAPUYRVINSM-UHFFFAOYSA-N
XLogP1.60
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 80861313
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
6-(2,4-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725350
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38740235
N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine
CID 80876206
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate
CID 90158460

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine?
The IUPAC name of N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine (CID 80861886) is N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine is CNc1ncnc(OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine?
The InChIKey is QIOAAPUYRVINSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,3)16-8-6(13(14)15)7(10-4)11-5-12-8/h5H,1-4H3,(H,10,11,12).
What are the key properties of N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine?
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine has a molecular weight of 226.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80861886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).