5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine

C27H25BrN4 — CID 2817577

IUPAC5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine
SMILESBrc1cnc(N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc1
InChIInChI=1S/C27H25BrN4/c28-25-20-29-26(30-21-25)31-16-18-32(19-17-31)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20-21H,16-19H2
InChIKeyPYUQPBXMXDFSNO-UHFFFAOYSA-N
MW485.43 g/mol
LogP5.35
Rot. Bonds5

About 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine

5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine (PubChem CID 2817577) has the molecular formula C27H25BrN4 and a molecular weight of 485.43 g/mol. Its IUPAC name is 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine
PubChem CID2817577
Molecular FormulaC27H25BrN4
Molecular Weight485.43 g/mol
Exact Mass484.13
IUPAC Name5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine
SMILESBrc1cnc(N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc1
InChIInChI=1S/C27H25BrN4/c28-25-20-29-26(30-21-25)31-16-18-32(19-17-31)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20-21H,16-19H2
InChIKeyPYUQPBXMXDFSNO-UHFFFAOYSA-N
XLogP5.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine (CID 2817577) is 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine is Brc1cnc(N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc1.
What is the InChIKey of 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine?
The InChIKey is PYUQPBXMXDFSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4/c28-25-20-29-26(30-21-25)31-16-18-32(19-17-31)27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20-21H,16-19H2.
What are the key properties of 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine?
5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine has a molecular weight of 485.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-tritylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 2817577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).