6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine

C13H11BrN4O3 — CID 23488053

IUPAC6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN4O3/c1-2-7-15-12-11(18(19)20)13(17-8-16-12)21-10-5-3-9(14)4-6-10/h2-6,8H,1,7H2,(H,15,16,17)
InChIKeyZCOBUQDXGKRWRB-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.54
Rot. Bonds6

About 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine

6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine (PubChem CID 23488053) has the molecular formula C13H11BrN4O3 and a molecular weight of 351.16 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine
PubChem CID23488053
Molecular FormulaC13H11BrN4O3
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN4O3/c1-2-7-15-12-11(18(19)20)13(17-8-16-12)21-10-5-3-9(14)4-6-10/h2-6,8H,1,7H2,(H,15,16,17)
InChIKeyZCOBUQDXGKRWRB-UHFFFAOYSA-N
XLogP3.54
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481425
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149
6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482786
6-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525695
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80870491
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The IUPAC name of 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine (CID 23488053) is 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The canonical SMILES for 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine is C=CCNc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The InChIKey is ZCOBUQDXGKRWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O3/c1-2-7-15-12-11(18(19)20)13(17-8-16-12)21-10-5-3-9(14)4-6-10/h2-6,8H,1,7H2,(H,15,16,17).
What are the key properties of 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine has a molecular weight of 351.16 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine is sourced from PubChem (CID 23488053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).