N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C18H21N5O3 — CID 2368615

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O3/c24-17(21-11-14-2-3-15-16(10-14)26-13-25-15)12-22-6-8-23(9-7-22)18-19-4-1-5-20-18/h1-5,10H,6-9,11-13H2,(H,21,24)
InChIKeyKDOZWLNGSRUULM-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.64
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 2368615) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID2368615
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O3/c24-17(21-11-14-2-3-15-16(10-14)26-13-25-15)12-22-6-8-23(9-7-22)18-19-4-1-5-20-18/h1-5,10H,6-9,11-13H2,(H,21,24)
InChIKeyKDOZWLNGSRUULM-UHFFFAOYSA-N
XLogP0.64
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 2368615) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is KDOZWLNGSRUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-17(21-11-14-2-3-15-16(10-14)26-13-25-15)12-22-6-8-23(9-7-22)18-19-4-1-5-20-18/h1-5,10H,6-9,11-13H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 355.40 g/mol, XLogP of 0.64, 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-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2368615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).