6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine

C13H23N5O2 — CID 80841300

IUPAC6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(CC)(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-5-13(6-2,7-3)17-12-10(18(19)20)11(14-8-4)15-9-16-12/h9H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyIRAADOHZRIZPDI-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.20
Rot. Bonds8

About 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80841300) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID80841300
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(CC)(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-5-13(6-2,7-3)17-12-10(18(19)20)11(14-8-4)15-9-16-12/h9H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyIRAADOHZRIZPDI-UHFFFAOYSA-N
XLogP3.20
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 80832997
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
CID 80843668
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-N-ethyl-5-nitro-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848846
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
CID 80817413
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
[1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80832991

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine (CID 80841300) is 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(NC(CC)(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IRAADOHZRIZPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-5-13(6-2,7-3)17-12-10(18(19)20)11(14-8-4)15-9-16-12/h9H,5-8H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80841300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).