N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine

C20H14BrN5O3 — CID 23494053

IUPACN-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
SMILESCc1ccc2cccc(Oc3ncnc(Nc4cccc(Br)c4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H14BrN5O3/c1-12-8-9-13-4-2-7-16(17(13)24-12)29-20-18(26(27)28)19(22-11-23-20)25-15-6-3-5-14(21)10-15/h2-11H,1H3,(H,22,23,25)
InChIKeySYAYKAYVWRMVCN-UHFFFAOYSA-N
MW452.27 g/mol
LogP5.54
Rot. Bonds5

About N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine

N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine (PubChem CID 23494053) has the molecular formula C20H14BrN5O3 and a molecular weight of 452.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
PubChem CID23494053
Molecular FormulaC20H14BrN5O3
Molecular Weight452.27 g/mol
Exact Mass451.03
IUPAC NameN-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
SMILESCc1ccc2cccc(Oc3ncnc(Nc4cccc(Br)c4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H14BrN5O3/c1-12-8-9-13-4-2-7-16(17(13)24-12)29-20-18(26(27)28)19(22-11-23-20)25-15-6-3-5-14(21)10-15/h2-11H,1H3,(H,22,23,25)
InChIKeySYAYKAYVWRMVCN-UHFFFAOYSA-N
XLogP5.54
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 55.54
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

6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23494060
1-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23493958
1,1-dimethyl-2-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]hydrazine
CID 23493967
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406
N-(4-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493830
N-(5-chloro-2-pyridinyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23493980
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479337
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine (CID 23494053) is N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine is Cc1ccc2cccc(Oc3ncnc(Nc4cccc(Br)c4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
The InChIKey is SYAYKAYVWRMVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5O3/c1-12-8-9-13-4-2-7-16(17(13)24-12)29-20-18(26(27)28)19(22-11-23-20)25-15-6-3-5-14(21)10-15/h2-11H,1H3,(H,22,23,25).
What are the key properties of N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine has a molecular weight of 452.27 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23494053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).