6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine

C21H16BrN5O3 — CID 23485772

IUPAC6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(C)c(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H16BrN5O3/c1-12-5-6-13(2)16(10-12)26-20-19(27(28)29)21(25-11-24-20)30-17-8-7-15(22)14-4-3-9-23-18(14)17/h3-11H,1-2H3,(H,24,25,26)
InChIKeyJDMKXGFARCVTIN-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.85
Rot. Bonds5

About 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine

6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23485772) has the molecular formula C21H16BrN5O3 and a molecular weight of 466.30 g/mol. Its IUPAC name is 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23485772
Molecular FormulaC21H16BrN5O3
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Name6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(C)c(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H16BrN5O3/c1-12-5-6-13(2)16(10-12)26-20-19(27(28)29)21(25-11-24-20)30-17-8-7-15(22)14-4-3-9-23-18(14)17/h3-11H,1-2H3,(H,24,25,26)
InChIKeyJDMKXGFARCVTIN-UHFFFAOYSA-N
XLogP5.85
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine with MolForge

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Related Compounds

5-bromo-8-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]oxyquinoline
CID 22537587
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22535286
6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine
CID 22537591
6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528291
N-(2-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493822
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406
6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485710
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536029
6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22537609

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine (CID 23485772) is 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine is Cc1ccc(C)c(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is JDMKXGFARCVTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O3/c1-12-5-6-13(2)16(10-12)26-20-19(27(28)29)21(25-11-24-20)30-17-8-7-15(22)14-4-3-9-23-18(14)17/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine?
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 466.30 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).