1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane

C22H31N5 — CID 112922137

IUPAC1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
SMILESCc1cc(N2CCCCCC2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H31N5/c1-19-17-21(26-11-7-2-3-8-12-26)24-22(23-19)27-15-13-25(14-16-27)18-20-9-5-4-6-10-20/h4-6,9-10,17H,2-3,7-8,11-16,18H2,1H3
InChIKeyUIHYHTMVVCUIET-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.49
Rot. Bonds4

About 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane

1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane (PubChem CID 112922137) has the molecular formula C22H31N5 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
PubChem CID112922137
Molecular FormulaC22H31N5
Molecular Weight365.52 g/mol
Exact Mass365.26
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
SMILESCc1cc(N2CCCCCC2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H31N5/c1-19-17-21(26-11-7-2-3-8-12-26)24-22(23-19)27-15-13-25(14-16-27)18-20-9-5-4-6-10-20/h4-6,9-10,17H,2-3,7-8,11-16,18H2,1H3
InChIKeyUIHYHTMVVCUIET-UHFFFAOYSA-N
XLogP3.49
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112922182
4-(4-benzylpiperidin-1-yl)-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 112909489
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
4-methyl-2-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 166604615
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide
CID 156597587
5-methyl-3-[[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 163349084
2-methyl-5-[[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 163352684
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane (CID 112922137) is 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane is Cc1cc(N2CCCCCC2)nc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane?
The InChIKey is UIHYHTMVVCUIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-19-17-21(26-11-7-2-3-8-12-26)24-22(23-19)27-15-13-25(14-16-27)18-20-9-5-4-6-10-20/h4-6,9-10,17H,2-3,7-8,11-16,18H2,1H3.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane?
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane has a molecular weight of 365.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane is sourced from PubChem (CID 112922137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).