2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol

C8H12N4O4 — CID 62498634

IUPAC2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
SMILESO=[N+]([O-])c1cnc(NCCOCCO)nc1
InChIInChI=1S/C8H12N4O4/c13-2-4-16-3-1-9-8-10-5-7(6-11-8)12(14)15/h5-6,13H,1-4H2,(H,9,10,11)
InChIKeyYFWRRZCTNXXKKH-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.19
Rot. Bonds7

About 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol

2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol (PubChem CID 62498634) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
PubChem CID62498634
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
SMILESO=[N+]([O-])c1cnc(NCCOCCO)nc1
InChIInChI=1S/C8H12N4O4/c13-2-4-16-3-1-9-8-10-5-7(6-11-8)12(14)15/h5-6,13H,1-4H2,(H,9,10,11)
InChIKeyYFWRRZCTNXXKKH-UHFFFAOYSA-N
XLogP-0.19
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]acetamide
CID 114162578
N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
CID 113434393
N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine
CID 63238244
2-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
CID 104626082
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol (CID 62498634) is 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol is O=[N+]([O-])c1cnc(NCCOCCO)nc1.
What is the InChIKey of 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol?
The InChIKey is YFWRRZCTNXXKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c13-2-4-16-3-1-9-8-10-5-7(6-11-8)12(14)15/h5-6,13H,1-4H2,(H,9,10,11).
What are the key properties of 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol?
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol has a molecular weight of 228.21 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 62498634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).