N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine

C22H16BrFN6O2 — CID 22530710

IUPACN-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrFN6O2/c23-15-11-12-19(18(24)13-15)27-21-20(30(31)32)22(26-14-25-21)28-29(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,(H2,25,26,27,28)
InChIKeyKFGYXOJAQIFCOP-UHFFFAOYSA-N
MW495.31 g/mol
LogP6.20
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine

N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine (PubChem CID 22530710) has the molecular formula C22H16BrFN6O2 and a molecular weight of 495.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
PubChem CID22530710
Molecular FormulaC22H16BrFN6O2
Molecular Weight495.31 g/mol
Exact Mass494.05
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrFN6O2/c23-15-11-12-19(18(24)13-15)27-21-20(30(31)32)22(26-14-25-21)28-29(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,(H2,25,26,27,28)
InChIKeyKFGYXOJAQIFCOP-UHFFFAOYSA-N
XLogP6.20
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.31
LogP ≤ 56.20
H-Bond Donors ≤ 52
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

4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
N-(3,4-difluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530733
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
N-(4-chloro-2-methylphenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23485066
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536976
6-(2,2-diphenylhydrazinyl)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484207
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
N-(5-chloro-2-methylphenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23485908
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486605
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine (CID 22530710) is N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1NN(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine?
The InChIKey is KFGYXOJAQIFCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN6O2/c23-15-11-12-19(18(24)13-15)27-21-20(30(31)32)22(26-14-25-21)28-29(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,(H2,25,26,27,28).
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine?
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine has a molecular weight of 495.31 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22530710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).