6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine

C18H15BrN4O3 — CID 23485820

IUPAC6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(C)c(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H15BrN4O3/c1-11-3-4-12(2)15(9-11)22-17-16(23(24)25)18(21-10-20-17)26-14-7-5-13(19)6-8-14/h3-10H,1-2H3,(H,20,21,22)
InChIKeyXLZOMNHOVYMJDJ-UHFFFAOYSA-N
MW415.25 g/mol
LogP5.30
Rot. Bonds5

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

6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23485820) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23485820
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(C)c(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H15BrN4O3/c1-11-3-4-12(2)15(9-11)22-17-16(23(24)25)18(21-10-20-17)26-14-7-5-13(19)6-8-14/h3-10H,1-2H3,(H,20,21,22)
InChIKeyXLZOMNHOVYMJDJ-UHFFFAOYSA-N
XLogP5.30
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 55.30
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-bromophenoxy)-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525695
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482786
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22537438
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
5-methyl-N-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23479036
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine (CID 23485820) is 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine is Cc1ccc(C)c(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is XLZOMNHOVYMJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-11-3-4-12(2)15(9-11)22-17-16(23(24)25)18(21-10-20-17)26-14-7-5-13(19)6-8-14/h3-10H,1-2H3,(H,20,21,22).
What are the key properties of 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 415.25 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).