2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine

C26H29F2N7O2 — CID 162395525

IUPAC2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(N2CCN(Cc3cccc(F)c3)CC2)nc1N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C26H29F2N7O2/c27-22-5-1-3-20(15-22)18-31-7-11-33(12-8-31)25-24(35(36)37)17-29-26(30-25)34-13-9-32(10-14-34)19-21-4-2-6-23(28)16-21/h1-6,15-17H,7-14,18-19H2
InChIKeyUSOBXRGPSHCIGI-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.31
Rot. Bonds7

About 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine

2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine (PubChem CID 162395525) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine
PubChem CID162395525
Molecular FormulaC26H29F2N7O2
Molecular Weight509.56 g/mol
Exact Mass509.24
IUPAC Name2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(N2CCN(Cc3cccc(F)c3)CC2)nc1N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C26H29F2N7O2/c27-22-5-1-3-20(15-22)18-31-7-11-33(12-8-31)25-24(35(36)37)17-29-26(30-25)34-13-9-32(10-14-34)19-21-4-2-6-23(28)16-21/h1-6,15-17H,7-14,18-19H2
InChIKeyUSOBXRGPSHCIGI-UHFFFAOYSA-N
XLogP3.31
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine?
The IUPAC name of 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine (CID 162395525) is 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine is O=[N+]([O-])c1cnc(N2CCN(Cc3cccc(F)c3)CC2)nc1N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine?
The InChIKey is USOBXRGPSHCIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c27-22-5-1-3-20(15-22)18-31-7-11-33(12-8-31)25-24(35(36)37)17-29-26(30-25)34-13-9-32(10-14-34)19-21-4-2-6-23(28)16-21/h1-6,15-17H,7-14,18-19H2.
What are the key properties of 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine?
2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine has a molecular weight of 509.56 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 162395525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).