6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C18H18BrN7O3 — CID 22526415

IUPAC6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18BrN7O3/c1-24-7-9-25(10-8-24)23-17-16(26(27)28)18(22-11-21-17)29-14-5-4-13(19)12-3-2-6-20-15(12)14/h2-6,11H,7-10H2,1H3,(H,21,22,23)
InChIKeyPAYYYLROVBWJPW-UHFFFAOYSA-N
MW460.29 g/mol
LogP3.06
Rot. Bonds5

About 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 22526415) has the molecular formula C18H18BrN7O3 and a molecular weight of 460.29 g/mol. Its IUPAC name is 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID22526415
Molecular FormulaC18H18BrN7O3
Molecular Weight460.29 g/mol
Exact Mass459.07
IUPAC Name6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18BrN7O3/c1-24-7-9-25(10-8-24)23-17-16(26(27)28)18(22-11-21-17)29-14-5-4-13(19)12-3-2-6-20-15(12)14/h2-6,11H,7-10H2,1H3,(H,21,22,23)
InChIKeyPAYYYLROVBWJPW-UHFFFAOYSA-N
XLogP3.06
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528291
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22537609
N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490645
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22535286
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23491101
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'-[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-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 22526415) is 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CN1CCN(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is PAYYYLROVBWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O3/c1-24-7-9-25(10-8-24)23-17-16(26(27)28)18(22-11-21-17)29-14-5-4-13(19)12-3-2-6-20-15(12)14/h2-6,11H,7-10H2,1H3,(H,21,22,23).
What are the key properties of 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 460.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22526415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).