2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane

C15H25N5 — CID 64569763

IUPAC2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane
SMILESc1cnc(N2CCN(CC3CCCCCN3)CC2)nc1
InChIInChI=1S/C15H25N5/c1-2-5-14(16-6-3-1)13-19-9-11-20(12-10-19)15-17-7-4-8-18-15/h4,7-8,14,16H,1-3,5-6,9-13H2
InChIKeySGSHSWIVRDXATE-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.13
Rot. Bonds3

About 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane

2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane (PubChem CID 64569763) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane.

Molecular Properties

Compound Name2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane
PubChem CID64569763
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC Name2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane
SMILESc1cnc(N2CCN(CC3CCCCCN3)CC2)nc1
InChIInChI=1S/C15H25N5/c1-2-5-14(16-6-3-1)13-19-9-11-20(12-10-19)15-17-7-4-8-18-15/h4,7-8,14,16H,1-3,5-6,9-13H2
InChIKeySGSHSWIVRDXATE-UHFFFAOYSA-N
XLogP1.13
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiomorpholine
CID 82916473
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane
CID 64569761
1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 160643665
2-[4-(pyrrolidin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 62370521
2-[4-[(2-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine
CID 106740839
4-[[(2R)-piperidin-2-yl]methyl]thiomorpholine
CID 28787643
1-(2-chlorophenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 93022446
1-(2-fluorophenyl)-4-[[(2R)-pyrrolidin-2-yl]methyl]piperazine
CID 93355113
2-[4-[[(2S)-piperidin-2-yl]methyl]piperazin-1-yl]ethanol
CID 97109268
1-cyclohexyl-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 126542421
2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]pyrimidine;ethane
CID 171070316
1-cyclohexyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 104752458

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane?
The IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane (CID 64569763) is 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane.
What is the SMILES notation for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane?
The canonical SMILES for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane is c1cnc(N2CCN(CC3CCCCCN3)CC2)nc1.
What is the InChIKey of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane?
The InChIKey is SGSHSWIVRDXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-2-5-14(16-6-3-1)13-19-9-11-20(12-10-19)15-17-7-4-8-18-15/h4,7-8,14,16H,1-3,5-6,9-13H2.
What are the key properties of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane?
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane has a molecular weight of 275.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane is sourced from PubChem (CID 64569763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).