1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one

C21H25N5O3 — CID 56715508

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2cc(C3CCCNC3)ncn2)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N5O3/c27-21-12-25(20-9-17(23-13-24-20)16-2-1-5-22-10-16)6-7-26(21)11-15-3-4-18-19(8-15)29-14-28-18/h3-4,8-9,13,16,22H,1-2,5-7,10-12,14H2
InChIKeyBGKSZKAWQJUAQI-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.52
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one (PubChem CID 56715508) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one
PubChem CID56715508
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2cc(C3CCCNC3)ncn2)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N5O3/c27-21-12-25(20-9-17(23-13-24-20)16-2-1-5-22-10-16)6-7-26(21)11-15-3-4-18-19(8-15)29-14-28-18/h3-4,8-9,13,16,22H,1-2,5-7,10-12,14H2
InChIKeyBGKSZKAWQJUAQI-UHFFFAOYSA-N
XLogP1.52
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one (CID 56715508) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one is O=C1CN(c2cc(C3CCCNC3)ncn2)CCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one?
The InChIKey is BGKSZKAWQJUAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c27-21-12-25(20-9-17(23-13-24-20)16-2-1-5-22-10-16)6-7-26(21)11-15-3-4-18-19(8-15)29-14-28-18/h3-4,8-9,13,16,22H,1-2,5-7,10-12,14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one has a molecular weight of 395.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one is sourced from PubChem (CID 56715508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).