2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol

C9H13ClN4O4 — CID 106311255

IUPAC2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCCCOCCO
InChIInChI=1S/C9H13ClN4O4/c10-9-12-6-7(14(16)17)8(13-9)11-2-1-4-18-5-3-15/h6,15H,1-5H2,(H,11,12,13)
InChIKeyDEBNPYKBVHXABW-UHFFFAOYSA-N
MW276.68 g/mol
LogP0.85
Rot. Bonds8

About 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol

2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol (PubChem CID 106311255) has the molecular formula C9H13ClN4O4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
PubChem CID106311255
Molecular FormulaC9H13ClN4O4
Molecular Weight276.68 g/mol
Exact Mass276.06
IUPAC Name2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCCCOCCO
InChIInChI=1S/C9H13ClN4O4/c10-9-12-6-7(14(16)17)8(13-9)11-2-1-4-18-5-3-15/h6,15H,1-5H2,(H,11,12,13)
InChIKeyDEBNPYKBVHXABW-UHFFFAOYSA-N
XLogP0.85
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 50.85
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

2-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propoxy]ethanol
CID 106311266
2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
CID 106311526
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114156888
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
CID 106193947
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
CID 114096267
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106326663
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol?
The IUPAC name of 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol (CID 106311255) is 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol is O=[N+]([O-])c1cnc(Cl)nc1NCCCOCCO.
What is the InChIKey of 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol?
The InChIKey is DEBNPYKBVHXABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O4/c10-9-12-6-7(14(16)17)8(13-9)11-2-1-4-18-5-3-15/h6,15H,1-5H2,(H,11,12,13).
What are the key properties of 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol?
2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol has a molecular weight of 276.68 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol is sourced from PubChem (CID 106311255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).