3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol

C11H18N4O4 — CID 106185337

IUPAC3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
SMILESCOc1ncnc(NC(C)(C)C(C)(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-10(2,11(3,4)16)14-8-7(15(17)18)9(19-5)13-6-12-8/h6,16H,1-5H3,(H,12,13,14)
InChIKeyUDELXEIWTGZVAW-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.35
Rot. Bonds5

About 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol

3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol (PubChem CID 106185337) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
PubChem CID106185337
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
SMILESCOc1ncnc(NC(C)(C)C(C)(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-10(2,11(3,4)16)14-8-7(15(17)18)9(19-5)13-6-12-8/h6,16H,1-5H3,(H,12,13,14)
InChIKeyUDELXEIWTGZVAW-UHFFFAOYSA-N
XLogP1.35
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.35
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

2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
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
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
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
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
CID 80861886
4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 115292170
3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106102324
3-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
CID 106198571

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol (CID 106185337) is 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol is COc1ncnc(NC(C)(C)C(C)(C)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol?
The InChIKey is UDELXEIWTGZVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-10(2,11(3,4)16)14-8-7(15(17)18)9(19-5)13-6-12-8/h6,16H,1-5H3,(H,12,13,14).
What are the key properties of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol?
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol has a molecular weight of 270.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 106185337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).