6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine

C11H18N4O3 — CID 80861313

IUPAC6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-5-6-12-9-8(15(16)17)10(14-7-13-9)18-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyDZFKBJGGZVFOAL-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.38
Rot. Bonds5

About 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine

6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 80861313) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
PubChem CID80861313
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-5-6-12-9-8(15(16)17)10(14-7-13-9)18-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyDZFKBJGGZVFOAL-UHFFFAOYSA-N
XLogP2.38
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.38
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

5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
CID 80861886
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 82008983
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 106598671
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80875139
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine (CID 80861313) is 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is DZFKBJGGZVFOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-6-12-9-8(15(16)17)10(14-7-13-9)18-11(2,3)4/h7H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 254.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80861313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).