6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine

C18H15BrN4O3 — CID 23482786

IUPAC6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
SMILESCCc1ccccc1Nc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN4O3/c1-2-12-5-3-4-6-15(12)22-17-16(23(24)25)18(21-11-20-17)26-14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H,20,21,22)
InChIKeyMNRBASJXONLARP-UHFFFAOYSA-N
MW415.25 g/mol
LogP5.25
Rot. Bonds6

About 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine

6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23482786) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23482786
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
SMILESCCc1ccccc1Nc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN4O3/c1-2-12-5-3-4-6-15(12)22-17-16(23(24)25)18(21-11-20-17)26-14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H,20,21,22)
InChIKeyMNRBASJXONLARP-UHFFFAOYSA-N
XLogP5.25
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 55.25
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

4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
6-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525695
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527625
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine (CID 23482786) is 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine is CCc1ccccc1Nc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is MNRBASJXONLARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-2-12-5-3-4-6-15(12)22-17-16(23(24)25)18(21-11-20-17)26-14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H,20,21,22).
What are the key properties of 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine?
6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 415.25 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23482786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).