6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine

C20H13BrFN5O3 — CID 22537609

IUPAC6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Oc1ccc(Br)c2cccnc12
InChIInChI=1S/C20H13BrFN5O3/c21-15-7-8-16(17-14(15)2-1-9-23-17)30-20-18(27(28)29)19(25-11-26-20)24-10-12-3-5-13(22)6-4-12/h1-9,11H,10H2,(H,24,25,26)
InChIKeyDYAABKXDTBDEOP-UHFFFAOYSA-N
MW470.26 g/mol
LogP5.24
Rot. Bonds6

About 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine

6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 22537609) has the molecular formula C20H13BrFN5O3 and a molecular weight of 470.26 g/mol. Its IUPAC name is 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID22537609
Molecular FormulaC20H13BrFN5O3
Molecular Weight470.26 g/mol
Exact Mass469.02
IUPAC Name6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Oc1ccc(Br)c2cccnc12
InChIInChI=1S/C20H13BrFN5O3/c21-15-7-8-16(17-14(15)2-1-9-23-17)30-20-18(27(28)29)19(25-11-26-20)24-10-12-3-5-13(22)6-4-12/h1-9,11H,10H2,(H,24,25,26)
InChIKeyDYAABKXDTBDEOP-UHFFFAOYSA-N
XLogP5.24
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.26
LogP ≤ 55.24
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-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
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-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169
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-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537665
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536029

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine (CID 22537609) is 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Oc1ccc(Br)c2cccnc12.
What is the InChIKey of 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is DYAABKXDTBDEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN5O3/c21-15-7-8-16(17-14(15)2-1-9-23-17)30-20-18(27(28)29)19(25-11-26-20)24-10-12-3-5-13(22)6-4-12/h1-9,11H,10H2,(H,24,25,26).
What are the key properties of 6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 470.26 g/mol, XLogP of 5.24, 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-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).