N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine

C11H16N4O4 — CID 80859792

IUPACN-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(OCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-2-12-10-9(15(16)17)11(14-7-13-10)19-6-8-4-3-5-18-8/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyHLQUSFNEVKVQEV-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.37
Rot. Bonds6

About N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine

N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine (PubChem CID 80859792) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
PubChem CID80859792
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC NameN-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(OCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-2-12-10-9(15(16)17)11(14-7-13-10)19-6-8-4-3-5-18-8/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyHLQUSFNEVKVQEV-UHFFFAOYSA-N
XLogP1.37
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.37
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

6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80812756
N,5-diethyl-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80860410
[6-(oxolan-2-ylmethoxy)-5-propylpyrimidin-4-yl]hydrazine
CID 80912557
6-(2-ethoxyethoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80858662
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481612
N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
CID 103408213
6-(oxolan-2-ylmethoxy)-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80859543
4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine
CID 130268236
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
CID 80882486
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine (CID 80859792) is N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine is CCNc1ncnc(OCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine?
The InChIKey is HLQUSFNEVKVQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-2-12-10-9(15(16)17)11(14-7-13-10)19-6-8-4-3-5-18-8/h7-8H,2-6H2,1H3,(H,12,13,14).
What are the key properties of N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine?
N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine has a molecular weight of 268.27 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine is sourced from PubChem (CID 80859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).