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

C12H20N6O3 — CID 3898523

IUPAC2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NC2CCCCC2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O3/c13-10-9(18(20)21)11(14-6-7-19)17-12(16-10)15-8-4-2-1-3-5-8/h8,19H,1-7H2,(H4,13,14,15,16,17)
InChIKeyCTRHUUNEYRAHMM-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.12
Rot. Bonds6

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

2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3898523) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3898523
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NC2CCCCC2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O3/c13-10-9(18(20)21)11(14-6-7-19)17-12(16-10)15-8-4-2-1-3-5-8/h8,19H,1-7H2,(H4,13,14,15,16,17)
InChIKeyCTRHUUNEYRAHMM-UHFFFAOYSA-N
XLogP1.12
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.12
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-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 3898523) is 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol is Nc1nc(NC2CCCCC2)nc(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is CTRHUUNEYRAHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c13-10-9(18(20)21)11(14-6-7-19)17-12(16-10)15-8-4-2-1-3-5-8/h8,19H,1-7H2,(H4,13,14,15,16,17).
What are the key properties of 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 296.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3898523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).