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

C13H25N7O3 — CID 3540782

IUPAC2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C13H25N7O3/c1-3-19(4-2)8-5-6-16-13-17-11(14)10(20(22)23)12(18-13)15-7-9-21/h21H,3-9H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyVGWHDAOBNXCTOT-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.51
Rot. Bonds11

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

2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3540782) has the molecular formula C13H25N7O3 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3540782
Molecular FormulaC13H25N7O3
Molecular Weight327.39 g/mol
Exact Mass327.20
IUPAC Name2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C13H25N7O3/c1-3-19(4-2)8-5-6-16-13-17-11(14)10(20(22)23)12(18-13)15-7-9-21/h21H,3-9H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyVGWHDAOBNXCTOT-UHFFFAOYSA-N
XLogP0.51
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.51
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-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol (CID 3540782) is 2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol is CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is VGWHDAOBNXCTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7O3/c1-3-19(4-2)8-5-6-16-13-17-11(14)10(20(22)23)12(18-13)15-7-9-21/h21H,3-9H2,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 327.39 g/mol, XLogP of 0.51, 11 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-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3540782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).