4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine

C31H32FN7O2 — CID 23491654

IUPAC4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H32FN7O2/c32-26-11-13-27(14-12-26)35-15-19-37(20-16-35)30-29(39(40)41)31(34-23-33-30)38-21-17-36(18-22-38)28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,23,28H,15-22H2
InChIKeyRHEAXHSNXNGQEO-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.76
Rot. Bonds7

About 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine

4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine (PubChem CID 23491654) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
PubChem CID23491654
Molecular FormulaC31H32FN7O2
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H32FN7O2/c32-26-11-13-27(14-12-26)35-15-19-37(20-16-35)30-29(39(40)41)31(34-23-33-30)38-21-17-36(18-22-38)28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,23,28H,15-22H2
InChIKeyRHEAXHSNXNGQEO-UHFFFAOYSA-N
XLogP4.76
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
6-(4-benzhydrylpiperazin-1-yl)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481939
4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine
CID 23491680
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
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-[4-(4-fluorophenyl)piperazin-1-yl]-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482308
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23491526

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine (CID 23491654) is 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine is O=[N+]([O-])c1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The InChIKey is RHEAXHSNXNGQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c32-26-11-13-27(14-12-26)35-15-19-37(20-16-35)30-29(39(40)41)31(34-23-33-30)38-21-17-36(18-22-38)28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,23,28H,15-22H2.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine has a molecular weight of 553.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 23491654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).