6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine

C13H13BrN4O3 — CID 83135666

IUPAC6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(Br)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O3/c1-3-15-12-11(18(19)20)13(17-7-16-12)21-9-4-5-10(14)8(2)6-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyZKRGCCDYLXUINV-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.68
Rot. Bonds5

About 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine

6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine (PubChem CID 83135666) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
PubChem CID83135666
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(Br)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O3/c1-3-15-12-11(18(19)20)13(17-7-16-12)21-9-4-5-10(14)8(2)6-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyZKRGCCDYLXUINV-UHFFFAOYSA-N
XLogP3.68
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.68
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

6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80870491
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 22526153
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
CID 83135658
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525695

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine (CID 83135666) is 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine is CCNc1ncnc(Oc2ccc(Br)c(C)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The InChIKey is ZKRGCCDYLXUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-3-15-12-11(18(19)20)13(17-7-16-12)21-9-4-5-10(14)8(2)6-9/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine has a molecular weight of 353.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 83135666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).