2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol

C11H21N7O3 — CID 4268417

IUPAC2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C11H21N7O3/c1-17(2)6-3-4-14-11-15-9(12)8(18(20)21)10(16-11)13-5-7-19/h19H,3-7H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyXLCMMYQQNBEXRV-UHFFFAOYSA-N
MW299.34 g/mol
LogP-0.27
Rot. Bonds9

About 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol

2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 4268417) has the molecular formula C11H21N7O3 and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID4268417
Molecular FormulaC11H21N7O3
Molecular Weight299.34 g/mol
Exact Mass299.17
IUPAC Name2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C11H21N7O3/c1-17(2)6-3-4-14-11-15-9(12)8(18(20)21)10(16-11)13-5-7-19/h19H,3-7H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyXLCMMYQQNBEXRV-UHFFFAOYSA-N
XLogP-0.27
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 5-0.27
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-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol (CID 4268417) is 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol is CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is XLCMMYQQNBEXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N7O3/c1-17(2)6-3-4-14-11-15-9(12)8(18(20)21)10(16-11)13-5-7-19/h19H,3-7H2,1-2H3,(H4,12,13,14,15,16).
What are the key properties of 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 299.34 g/mol, XLogP of -0.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 4268417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).