N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine

C12H20N4O4 — CID 173125384

IUPACN-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine
SMILESCOc1nc(NC(C)C(C)(C)C)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-7(12(2,3)4)13-11-14-9(19-5)8(16(17)18)10(15-11)20-6/h7H,1-6H3,(H,13,14,15)
InChIKeyIJDVAUXXIXVEAP-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.25
Rot. Bonds5

About N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine

N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine (PubChem CID 173125384) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine
PubChem CID173125384
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC NameN-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine
SMILESCOc1nc(NC(C)C(C)(C)C)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-7(12(2,3)4)13-11-14-9(19-5)8(16(17)18)10(15-11)20-6/h7H,1-6H3,(H,13,14,15)
InChIKeyIJDVAUXXIXVEAP-UHFFFAOYSA-N
XLogP2.25
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.25
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-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
CID 113457847
6-methoxy-2-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82454687
3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile
CID 69144355
N-ethyl-6-methoxy-2-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82458138
N-(3,3-dimethylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 115774227
1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one
CID 1422983
4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane
CID 142192256
ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride
CID 69117566
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82456953
N-(6-methoxy-2-methyl-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82454682
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine (CID 173125384) is N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine is COc1nc(NC(C)C(C)(C)C)nc(OC)c1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine?
The InChIKey is IJDVAUXXIXVEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-7(12(2,3)4)13-11-14-9(19-5)8(16(17)18)10(15-11)20-6/h7H,1-6H3,(H,13,14,15).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine?
N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine has a molecular weight of 284.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine is sourced from PubChem (CID 173125384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).