N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine

C18H23N5O2 — CID 112888389

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2nccc(NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C18H23N5O2/c1-2-22-7-9-23(10-8-22)18-19-6-5-17(21-18)20-12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20,21)
InChIKeyILGYVZQUILVAHY-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.96
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 112888389) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID112888389
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2nccc(NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C18H23N5O2/c1-2-22-7-9-23(10-8-22)18-19-6-5-17(21-18)20-12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20,21)
InChIKeyILGYVZQUILVAHY-UHFFFAOYSA-N
XLogP1.96
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine 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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112892651
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302498
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326024
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine (CID 112888389) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine is CCN1CCN(c2nccc(NCc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is ILGYVZQUILVAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-22-7-9-23(10-8-22)18-19-6-5-17(21-18)20-12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 341.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 112888389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).