2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol

C9H16N6O4 — CID 4212568

IUPAC2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C9H16N6O4/c1-19-5-3-12-9-13-7(10)6(15(17)18)8(14-9)11-2-4-16/h16H,2-5H2,1H3,(H4,10,11,12,13,14)
InChIKeyDVXFPUBVBSAQEM-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.57
Rot. Bonds8

About 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol

2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 4212568) has the molecular formula C9H16N6O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID4212568
Molecular FormulaC9H16N6O4
Molecular Weight272.26 g/mol
Exact Mass272.12
IUPAC Name2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C9H16N6O4/c1-19-5-3-12-9-13-7(10)6(15(17)18)8(14-9)11-2-4-16/h16H,2-5H2,1H3,(H4,10,11,12,13,14)
InChIKeyDVXFPUBVBSAQEM-UHFFFAOYSA-N
XLogP-0.57
TPSA148.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 4212568) is 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol is COCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is DVXFPUBVBSAQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O4/c1-19-5-3-12-9-13-7(10)6(15(17)18)8(14-9)11-2-4-16/h16H,2-5H2,1H3,(H4,10,11,12,13,14).
What are the key properties of 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 272.26 g/mol, XLogP of -0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 4212568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).