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

C10H17N5O3 — CID 114044452

IUPAC2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1nc(NC)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-4-14(5-6-16)9-8(15(17)18)7(2)12-10(11-3)13-9/h16H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyQRHBLMMVVFIADM-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.55
Rot. Bonds6

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

2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 114044452) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID114044452
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1nc(NC)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-4-14(5-6-16)9-8(15(17)18)7(2)12-10(11-3)13-9/h16H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyQRHBLMMVVFIADM-UHFFFAOYSA-N
XLogP0.55
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[ethyl-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 114044975
2-[ethyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80790817
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
2-chloro-N-ethyl-6-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 114043145
2-[(6-amino-3-nitro-2-pyridinyl)-ethylamino]ethanol
CID 80790273
2-[butyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 61448439
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 66013849
2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493265
2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 106248958
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propylamino]ethanol
CID 66028416
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 114044452) is 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol is CCN(CCO)c1nc(NC)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is QRHBLMMVVFIADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-4-14(5-6-16)9-8(15(17)18)7(2)12-10(11-3)13-9/h16H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 255.28 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 114044452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).