1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane

C21H29N5 — CID 112862175

IUPAC1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
SMILESc1ccc(CN2CCN(c3cc(N4CCCCCC4)ncn3)CC2)cc1
InChIInChI=1S/C21H29N5/c1-2-7-11-25(10-6-1)20-16-21(23-18-22-20)26-14-12-24(13-15-26)17-19-8-4-3-5-9-19/h3-5,8-9,16,18H,1-2,6-7,10-15,17H2
InChIKeySVLUIWQFVXOEET-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.18
Rot. Bonds4

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

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane (PubChem CID 112862175) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
PubChem CID112862175
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
SMILESc1ccc(CN2CCN(c3cc(N4CCCCCC4)ncn3)CC2)cc1
InChIInChI=1S/C21H29N5/c1-2-7-11-25(10-6-1)20-16-21(23-18-22-20)26-14-12-24(13-15-26)17-19-8-4-3-5-9-19/h3-5,8-9,16,18H,1-2,6-7,10-15,17H2
InChIKeySVLUIWQFVXOEET-UHFFFAOYSA-N
XLogP3.18
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
4-(4-benzylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 10805650
4-(4-benzylpiperazin-1-yl)-6-(difluoromethyl)pyrimidine
CID 126850021
4-(4-benzylpiperazin-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 146074650
6-(4-benzylpiperazin-1-yl)-N,N-diethylpyrimidin-4-amine
CID 112862165
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
4-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 58273412
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
4-(4-benzylpiperazin-1-yl)-6-(4-fluorophenoxy)pyrimidine
CID 83289215

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane (CID 112862175) is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane is c1ccc(CN2CCN(c3cc(N4CCCCCC4)ncn3)CC2)cc1.
What is the InChIKey of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane?
The InChIKey is SVLUIWQFVXOEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-2-7-11-25(10-6-1)20-16-21(23-18-22-20)26-14-12-24(13-15-26)17-19-8-4-3-5-9-19/h3-5,8-9,16,18H,1-2,6-7,10-15,17H2.
What are the key properties of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane?
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane has a molecular weight of 351.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane is sourced from PubChem (CID 112862175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).