N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine

C11H18N4O3 — CID 80882486

IUPACN-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(OC(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-5-12-10-9(15(16)17)11(14-6-13-10)18-8(4)7(2)3/h6-8H,5H2,1-4H3,(H,12,13,14)
InChIKeyZVOPMRNGPMQWEY-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.24
Rot. Bonds6

About N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine

N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine (PubChem CID 80882486) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
PubChem CID80882486
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC NameN-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(OC(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-5-12-10-9(15(16)17)11(14-6-13-10)18-8(4)7(2)3/h6-8H,5H2,1-4H3,(H,12,13,14)
InChIKeyZVOPMRNGPMQWEY-UHFFFAOYSA-N
XLogP2.24
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.24
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-(2-ethoxyethoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80858662
N-ethyl-6-(3-methylbutan-2-yloxy)-5-propan-2-ylpyrimidin-4-amine
CID 80883020
N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
CID 103408213
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine
CID 106042282
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
[6-(1-methoxypropan-2-yloxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80925033
N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80873175
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80859792

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine (CID 80882486) is N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine is CCNc1ncnc(OC(C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine?
The InChIKey is ZVOPMRNGPMQWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-12-10-9(15(16)17)11(14-6-13-10)18-8(4)7(2)3/h6-8H,5H2,1-4H3,(H,12,13,14).
What are the key properties of N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine?
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine has a molecular weight of 254.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80882486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).