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

C11H20N6O3 — CID 3380812

IUPAC2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C11H20N6O3/c1-7(2)3-4-14-11-15-9(12)8(17(19)20)10(16-11)13-5-6-18/h7,18H,3-6H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyXFVXQZCYGWOUSL-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.83
Rot. Bonds8

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

2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3380812) has the molecular formula C11H20N6O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3380812
Molecular FormulaC11H20N6O3
Molecular Weight284.32 g/mol
Exact Mass284.16
IUPAC Name2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C11H20N6O3/c1-7(2)3-4-14-11-15-9(12)8(17(19)20)10(16-11)13-5-6-18/h7,18H,3-6H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyXFVXQZCYGWOUSL-UHFFFAOYSA-N
XLogP0.83
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.83
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'}

Analyze 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol with MolForge

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Related Compounds

N4-cyclohexyl-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3278590
6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 3283737
2-[[6-Amino-2-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3435197
2-(2-((4-Amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl)amino)ethoxy)ethanol
CID 3573667
4-N-cyclohexyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3648878
2-[2-[[4-Amino-6-(cyclohexylamino)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
CID 3728131
2-(2-Allylamino-6-amino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 4045169
2-(6-Amino-2-dimethylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 3576822
2-[[6-Amino-2-[3-(dimethylamino)propylamino]-5-nitro-4-pyrimidinyl]amino]ethanol
CID 4268417
2-(6-Amino-2-diethylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 3632941
2-[[4-Amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethanol
CID 3693773
2-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3779078

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 3380812) is 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol is CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is XFVXQZCYGWOUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O3/c1-7(2)3-4-14-11-15-9(12)8(17(19)20)10(16-11)13-5-6-18/h7,18H,3-6H2,1-2H3,(H4,12,13,14,15,16).
What are the key properties of 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 284.32 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3380812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).