N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C20H17BrF2N6O2 — CID 22537717

IUPACN-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17BrF2N6O2/c21-13-1-6-17(16(23)11-13)26-19-18(29(30)31)20(25-12-24-19)28-9-7-27(8-10-28)15-4-2-14(22)3-5-15/h1-6,11-12H,7-10H2,(H,24,25,26)
InChIKeyNASDYEZBBBSQIL-UHFFFAOYSA-N
MW491.30 g/mol
LogP4.50
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 22537717) has the molecular formula C20H17BrF2N6O2 and a molecular weight of 491.30 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID22537717
Molecular FormulaC20H17BrF2N6O2
Molecular Weight491.30 g/mol
Exact Mass490.06
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17BrF2N6O2/c21-13-1-6-17(16(23)11-13)26-19-18(29(30)31)20(25-12-24-19)28-9-7-27(8-10-28)15-4-2-14(22)3-5-15/h1-6,11-12H,7-10H2,(H,24,25,26)
InChIKeyNASDYEZBBBSQIL-UHFFFAOYSA-N
XLogP4.50
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 54.50
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'}

Analyze N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22532219
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532452
4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535480
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490868
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22537752

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 22537717) is N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is NASDYEZBBBSQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N6O2/c21-13-1-6-17(16(23)11-13)26-19-18(29(30)31)20(25-12-24-19)28-9-7-27(8-10-28)15-4-2-14(22)3-5-15/h1-6,11-12H,7-10H2,(H,24,25,26).
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 491.30 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).