6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine

C11H18N4O3 — CID 82454610

IUPAC6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)COc1ncnc(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-7(2)5-18-11-9(15(16)17)10(12-6-13-11)14-8(3)4/h6-8H,5H2,1-4H3,(H,12,13,14)
InChIKeyQEMVSHSELKQFRF-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.24
Rot. Bonds6

About 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine

6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine (PubChem CID 82454610) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine
PubChem CID82454610
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)COc1ncnc(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-7(2)5-18-11-9(15(16)17)10(12-6-13-11)14-8(3)4/h6-8H,5H2,1-4H3,(H,12,13,14)
InChIKeyQEMVSHSELKQFRF-UHFFFAOYSA-N
XLogP2.24
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
6-(2-methylpropoxy)-2-(2-methylpropyl)-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 82458183
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 82008983
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 82455146
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387
[6-(1-methoxypropan-2-yloxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80925033
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23482817
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine (CID 82454610) is 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine is CC(C)COc1ncnc(NC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine?
The InChIKey is QEMVSHSELKQFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)5-18-11-9(15(16)17)10(12-6-13-11)14-8(3)4/h6-8H,5H2,1-4H3,(H,12,13,14).
What are the key properties of 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine?
6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine has a molecular weight of 254.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxy)-5-nitro-N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 82454610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).