6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine

C21H16BrN5O3 — CID 22528291

IUPAC6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
SMILESCC(Nc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H16BrN5O3/c1-13(14-6-3-2-4-7-14)26-20-19(27(28)29)21(25-12-24-20)30-17-10-9-16(22)15-8-5-11-23-18(15)17/h2-13H,1H3,(H,24,25,26)
InChIKeyLAXKPXCBGVGXNX-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.66
Rot. Bonds6

About 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine

6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine (PubChem CID 22528291) has the molecular formula C21H16BrN5O3 and a molecular weight of 466.30 g/mol. Its IUPAC name is 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
PubChem CID22528291
Molecular FormulaC21H16BrN5O3
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Name6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
SMILESCC(Nc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H16BrN5O3/c1-13(14-6-3-2-4-7-14)26-20-19(27(28)29)21(25-12-24-20)30-17-10-9-16(22)15-8-5-11-23-18(15)17/h2-13H,1H3,(H,24,25,26)
InChIKeyLAXKPXCBGVGXNX-UHFFFAOYSA-N
XLogP5.66
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.66
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'}

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Related Compounds

5-bromo-8-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]oxyquinoline
CID 22537587
N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493844
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415
6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22537609
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22535286
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536029
6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine
CID 22537591
N-(2-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493822
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine?
The IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine (CID 22528291) is 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine is CC(Nc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine?
The InChIKey is LAXKPXCBGVGXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O3/c1-13(14-6-3-2-4-7-14)26-20-19(27(28)29)21(25-12-24-20)30-17-10-9-16(22)15-8-5-11-23-18(15)17/h2-13H,1H3,(H,24,25,26).
What are the key properties of 6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine?
6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine has a molecular weight of 466.30 g/mol, XLogP of 5.66, 6 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-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine is sourced from PubChem (CID 22528291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).