2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol

C10H16N4O5 — CID 107866016

IUPAC2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O5/c1-3-10(4-15,5-16)13-8-7(14(17)18)9(19-2)12-6-11-8/h6,15-16H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyUIXSKLSZMYXUPT-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.06
Rot. Bonds7

About 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol

2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol (PubChem CID 107866016) has the molecular formula C10H16N4O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
PubChem CID107866016
Molecular FormulaC10H16N4O5
Molecular Weight272.26 g/mol
Exact Mass272.11
IUPAC Name2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O5/c1-3-10(4-15,5-16)13-8-7(14(17)18)9(19-2)12-6-11-8/h6,15-16H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyUIXSKLSZMYXUPT-UHFFFAOYSA-N
XLogP-0.06
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
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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Related Compounds

2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 80832997
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
CID 80843668
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 81163948

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol (CID 107866016) is 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol is CCC(CO)(CO)Nc1ncnc(OC)c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol?
The InChIKey is UIXSKLSZMYXUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O5/c1-3-10(4-15,5-16)13-8-7(14(17)18)9(19-2)12-6-11-8/h6,15-16H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol?
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol has a molecular weight of 272.26 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 107866016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).