2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol

C11H19N5O3 — CID 80843668

IUPAC2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
SMILESCCNc1ncnc(NC(C)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O3/c1-4-11(3,6-17)15-10-8(16(18)19)9(12-5-2)13-7-14-10/h7,17H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyICBWXYOJGCSISV-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.39
Rot. Bonds7

About 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol

2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol (PubChem CID 80843668) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
PubChem CID80843668
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
SMILESCCNc1ncnc(NC(C)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O3/c1-4-11(3,6-17)15-10-8(16(18)19)9(12-5-2)13-7-14-10/h7,17H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyICBWXYOJGCSISV-UHFFFAOYSA-N
XLogP1.39
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
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

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
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol
CID 80884987
[1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80832991
6-N-ethyl-5-nitro-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848846
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol?
The IUPAC name of 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol (CID 80843668) is 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol?
The canonical SMILES for 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol is CCNc1ncnc(NC(C)(CC)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol?
The InChIKey is ICBWXYOJGCSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-4-11(3,6-17)15-10-8(16(18)19)9(12-5-2)13-7-14-10/h7,17H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol?
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol has a molecular weight of 269.30 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol is sourced from PubChem (CID 80843668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).