2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine

C16H22N8S2 — CID 3009822

IUPAC2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(SSN3CCN(c4ncccn4)CC3)CC2)nc1
InChIInChI=1S/C16H22N8S2/c1-3-17-15(18-4-1)21-7-11-23(12-8-21)25-26-24-13-9-22(10-14-24)16-19-5-2-6-20-16/h1-6H,7-14H2
InChIKeyWRTHRAVJFLPWOZ-UHFFFAOYSA-N
MW390.54 g/mol
LogP1.42
Rot. Bonds5

About 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine

2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine (PubChem CID 3009822) has the molecular formula C16H22N8S2 and a molecular weight of 390.54 g/mol. Its IUPAC name is 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine
PubChem CID3009822
Molecular FormulaC16H22N8S2
Molecular Weight390.54 g/mol
Exact Mass390.14
IUPAC Name2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(SSN3CCN(c4ncccn4)CC3)CC2)nc1
InChIInChI=1S/C16H22N8S2/c1-3-17-15(18-4-1)21-7-11-23(12-8-21)25-26-24-13-9-22(10-14-24)16-19-5-2-6-20-16/h1-6H,7-14H2
InChIKeyWRTHRAVJFLPWOZ-UHFFFAOYSA-N
XLogP1.42
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine (CID 3009822) is 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine is c1cnc(N2CCN(SSN3CCN(c4ncccn4)CC3)CC2)nc1.
What is the InChIKey of 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine?
The InChIKey is WRTHRAVJFLPWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8S2/c1-3-17-15(18-4-1)21-7-11-23(12-8-21)25-26-24-13-9-22(10-14-24)16-19-5-2-6-20-16/h1-6H,7-14H2.
What are the key properties of 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine?
2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine has a molecular weight of 390.54 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 3009822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).