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

C6H9N5O3 — CID 11513939

IUPAC2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol
SMILESNc1ncc([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C6H9N5O3/c7-6-9-3-4(11(13)14)5(10-6)8-1-2-12/h3,12H,1-2H2,(H3,7,8,9,10)
InChIKeyCYXFGKWUKVSBEO-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.63
Rot. Bonds4

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

2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol (PubChem CID 11513939) has the molecular formula C6H9N5O3 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol
PubChem CID11513939
Molecular FormulaC6H9N5O3
Molecular Weight199.17 g/mol
Exact Mass199.07
IUPAC Name2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol
SMILESNc1ncc([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C6H9N5O3/c7-6-9-3-4(11(13)14)5(10-6)8-1-2-12/h3,12H,1-2H2,(H3,7,8,9,10)
InChIKeyCYXFGKWUKVSBEO-UHFFFAOYSA-N
XLogP-0.63
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.63
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol (CID 11513939) is 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol is Nc1ncc([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol?
The InChIKey is CYXFGKWUKVSBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3/c7-6-9-3-4(11(13)14)5(10-6)8-1-2-12/h3,12H,1-2H2,(H3,7,8,9,10).
What are the key properties of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol?
2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol has a molecular weight of 199.17 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 11513939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).