2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol

C11H19BrN4O2 — CID 114172031

IUPAC2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol
SMILESCCNc1ncnc(NCCCOCCO)c1Br
InChIInChI=1S/C11H19BrN4O2/c1-2-13-10-9(12)11(16-8-15-10)14-4-3-6-18-7-5-17/h8,17H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyXXHSEAIHZWHSDD-UHFFFAOYSA-N
MW319.20 g/mol
LogP1.48
Rot. Bonds9

About 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol

2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol (PubChem CID 114172031) has the molecular formula C11H19BrN4O2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol
PubChem CID114172031
Molecular FormulaC11H19BrN4O2
Molecular Weight319.20 g/mol
Exact Mass318.07
IUPAC Name2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol
SMILESCCNc1ncnc(NCCCOCCO)c1Br
InChIInChI=1S/C11H19BrN4O2/c1-2-13-10-9(12)11(16-8-15-10)14-4-3-6-18-7-5-17/h8,17H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyXXHSEAIHZWHSDD-UHFFFAOYSA-N
XLogP1.48
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-N-(3-ethoxypropyl)-6-N-ethylpyrimidine-4,6-diamine
CID 114071942
2-[2-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]ethoxy]ethanol
CID 80825941
2-[3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]propoxy]ethanol
CID 106311213
5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine
CID 106014624
2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol
CID 114172023
6-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]hexan-1-ol
CID 114009546
2-[3-[(3-ethoxy-2-pyridinyl)amino]propoxy]ethanol
CID 106307052
3-[[6-(ethylamino)-5-propan-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 80771693
2-[2-[(5-ethyl-6-hydrazinylpyrimidin-4-yl)amino]ethoxy]ethanol
CID 80918817
2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol
CID 114072897
2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-propylamino]ethanol
CID 114072039
2-[3-[[6-(ethylamino)-2-propylpyrimidin-4-yl]amino]propoxy]ethanol
CID 106311467

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol?
The IUPAC name of 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol (CID 114172031) is 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol is CCNc1ncnc(NCCCOCCO)c1Br.
What is the InChIKey of 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol?
The InChIKey is XXHSEAIHZWHSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O2/c1-2-13-10-9(12)11(16-8-15-10)14-4-3-6-18-7-5-17/h8,17H,2-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol?
2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol has a molecular weight of 319.20 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol is sourced from PubChem (CID 114172031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).