2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine

C12H20N4O4 — CID 82456953

IUPAC2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
SMILESCOCCNc1nc(C(C)(C)C)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-12(2,3)11-14-9(13-6-7-19-4)8(16(17)18)10(15-11)20-5/h6-7H2,1-5H3,(H,13,14,15)
InChIKeySWWASTUNSXSKFR-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.75
Rot. Bonds6

About 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine

2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine (PubChem CID 82456953) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
PubChem CID82456953
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
SMILESCOCCNc1nc(C(C)(C)C)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-12(2,3)11-14-9(13-6-7-19-4)8(16(17)18)10(15-11)20-5/h6-7H2,1-5H3,(H,13,14,15)
InChIKeySWWASTUNSXSKFR-UHFFFAOYSA-N
XLogP1.75
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.75
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

6-methoxy-N-(2-methoxyethyl)-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457018
2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82456948
N-(6-methoxy-2-methyl-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82454682
methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate
CID 122154365
6-methoxy-2-methyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82454684
2-tert-butyl-4-N-(2-methoxyethyl)-6-propoxypyrimidine-4,5-diamine
CID 82458783
2-cyclopropyl-N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82458912
N-(2-methoxyethyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22534878
N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
6-chloro-2-cyclopropyl-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82459022
6-methoxy-2-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82454687
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine (CID 82456953) is 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine is COCCNc1nc(C(C)(C)C)nc(OC)c1[N+](=O)[O-].
What is the InChIKey of 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
The InChIKey is SWWASTUNSXSKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-12(2,3)11-14-9(13-6-7-19-4)8(16(17)18)10(15-11)20-5/h6-7H2,1-5H3,(H,13,14,15).
What are the key properties of 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine has a molecular weight of 284.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82456953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).