1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane

C22H29N5O2 — CID 112863027

IUPAC1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
SMILESc1nc(N2CCCCCC2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H29N5O2/c1-2-4-8-26(7-3-1)21-14-22(24-16-23-21)27-11-9-25(10-12-27)15-18-5-6-19-20(13-18)29-17-28-19/h5-6,13-14,16H,1-4,7-12,15,17H2
InChIKeyUOWDWGRWGFAECU-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.91
Rot. Bonds4

About 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane

1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane (PubChem CID 112863027) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
PubChem CID112863027
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
SMILESc1nc(N2CCCCCC2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H29N5O2/c1-2-4-8-26(7-3-1)21-14-22(24-16-23-21)27-11-9-25(10-12-27)15-18-5-6-19-20(13-18)29-17-28-19/h5-6,13-14,16H,1-4,7-12,15,17H2
InChIKeyUOWDWGRWGFAECU-UHFFFAOYSA-N
XLogP2.91
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863022
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
1-[3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117079166
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340439
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane (CID 112863027) is 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane is c1nc(N2CCCCCC2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane?
The InChIKey is UOWDWGRWGFAECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-4-8-26(7-3-1)21-14-22(24-16-23-21)27-11-9-25(10-12-27)15-18-5-6-19-20(13-18)29-17-28-19/h5-6,13-14,16H,1-4,7-12,15,17H2.
What are the key properties of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane?
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane has a molecular weight of 395.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane is sourced from PubChem (CID 112863027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).