N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine

C13H22N4O3 — CID 82454873

IUPACN-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCCOc1nc(C(C)C)nc(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-6-9(5)14-12-10(17(18)19)13(20-7-2)16-11(15-12)8(3)4/h8-9H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyBOWYSUOMTDJCQI-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.12
Rot. Bonds7

About N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine

N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine (PubChem CID 82454873) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine
PubChem CID82454873
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCCOc1nc(C(C)C)nc(NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-6-9(5)14-12-10(17(18)19)13(20-7-2)16-11(15-12)8(3)4/h8-9H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyBOWYSUOMTDJCQI-UHFFFAOYSA-N
XLogP3.12
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.12
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-ethoxy-2-methyl-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 82454800
6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82455079
N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82458922
2-butyl-6-ethoxy-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 21445078
N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538940
6-ethoxy-2-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82454822
N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-(2-methylpropoxy)-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82455020
N-butan-2-yl-6-chloro-5-nitro-2-propylpyrimidin-4-amine
CID 82459074
N-butan-2-yl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459020
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine (CID 82454873) is N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine is CCOc1nc(C(C)C)nc(NC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is BOWYSUOMTDJCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-6-9(5)14-12-10(17(18)19)13(20-7-2)16-11(15-12)8(3)4/h8-9H,6-7H2,1-5H3,(H,14,15,16).
What are the key properties of N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine?
N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 282.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 82454873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).