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

C20H30N8 — CID 101000529

IUPAC2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(CCCCN3CCN(c4ncccn4)CC3)CC2)nc1
InChIInChI=1S/C20H30N8/c1(9-25-11-15-27(16-12-25)19-21-5-3-6-22-19)2-10-26-13-17-28(18-14-26)20-23-7-4-8-24-20/h3-8H,1-2,9-18H2
InChIKeyJJVKBYFPRGPOFR-UHFFFAOYSA-N
MW382.52 g/mol
LogP0.99
Rot. Bonds7

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

2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine (PubChem CID 101000529) has the molecular formula C20H30N8 and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine
PubChem CID101000529
Molecular FormulaC20H30N8
Molecular Weight382.52 g/mol
Exact Mass382.26
IUPAC Name2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(CCCCN3CCN(c4ncccn4)CC3)CC2)nc1
InChIInChI=1S/C20H30N8/c1(9-25-11-15-27(16-12-25)19-21-5-3-6-22-19)2-10-26-13-17-28(18-14-26)20-23-7-4-8-24-20/h3-8H,1-2,9-18H2
InChIKeyJJVKBYFPRGPOFR-UHFFFAOYSA-N
XLogP0.99
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-Aza-5-azoniaspiro(4.5)decane, 8-(2-pyrimidinyl)-, bromide (1:1)
CID 657505
2,2'-Bipyrimidine
CID 123444
2-(4-Pyrazin-2-ylpiperazin-1-yl)pyrimidine
CID 2458984
2-[4-(Propan-2-yl)piperazin-1-yl]pyrimidine
CID 13375504
1,4-Di(pyrimidin-2-yl)piperazine
CID 3228611
4-(2-Pyrimidinyl)-1-piperazinebutanamine
CID 12840705
Pyrimidine Dimer
CID 22057568
N-(diaminomethylidene)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;dihydrochloride
CID 145957996
2,4-Di(piperidin-1-yl)pyrimidine
CID 239987
8-(2-Pyrimidinyl)-8-aza-5-azoniaspiro(4.5)decane
CID 657506
2-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine
CID 3009822
2-(4-Methylpiperazin-1-yl)pyrimidine
CID 10329895

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine (CID 101000529) is 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine is c1cnc(N2CCN(CCCCN3CCN(c4ncccn4)CC3)CC2)nc1.
What is the InChIKey of 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine?
The InChIKey is JJVKBYFPRGPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8/c1(9-25-11-15-27(16-12-25)19-21-5-3-6-22-19)2-10-26-13-17-28(18-14-26)20-23-7-4-8-24-20/h3-8H,1-2,9-18H2.
What are the key properties of 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine?
2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine has a molecular weight of 382.52 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 101000529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).