6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine

C12H20N4O4 — CID 82455146

IUPAC6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCOCCOc1ncnc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-9(2)4-5-13-11-10(16(17)18)12(15-8-14-11)20-7-6-19-3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyIHTXEANTZVZPCS-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.87
Rot. Bonds9

About 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine

6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine (PubChem CID 82455146) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
PubChem CID82455146
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCOCCOc1ncnc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-9(2)4-5-13-11-10(16(17)18)12(15-8-14-11)20-7-6-19-3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyIHTXEANTZVZPCS-UHFFFAOYSA-N
XLogP1.87
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
CID 103408213
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528840
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
6-(2-ethoxyethoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80858662
N-(2-methoxyethyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22534878
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine (CID 82455146) is 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine is COCCOc1ncnc(NCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The InChIKey is IHTXEANTZVZPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-9(2)4-5-13-11-10(16(17)18)12(15-8-14-11)20-7-6-19-3/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine has a molecular weight of 284.32 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82455146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).