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

C7H12N6O3 — CID 3920766

IUPAC2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C7H12N6O3/c1-9-7-11-5(8)4(13(15)16)6(12-7)10-2-3-14/h14H,2-3H2,1H3,(H4,8,9,10,11,12)
InChIKeyAFFFHXLEGHEVCG-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.59
Rot. Bonds5

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

2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3920766) has the molecular formula C7H12N6O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3920766
Molecular FormulaC7H12N6O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C7H12N6O3/c1-9-7-11-5(8)4(13(15)16)6(12-7)10-2-3-14/h14H,2-3H2,1H3,(H4,8,9,10,11,12)
InChIKeyAFFFHXLEGHEVCG-UHFFFAOYSA-N
XLogP-0.59
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 3920766) is 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol is CNc1nc(N)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is AFFFHXLEGHEVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O3/c1-9-7-11-5(8)4(13(15)16)6(12-7)10-2-3-14/h14H,2-3H2,1H3,(H4,8,9,10,11,12).
What are the key properties of 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 228.21 g/mol, XLogP of -0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3920766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).