4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one

C22H19N5O4 — CID 91800650

IUPAC4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cccc(Nc3ncc(-c4ccc5c(c4)OCO5)cn3)c2)CCN1
InChIInChI=1S/C22H19N5O4/c28-20-12-27(7-6-23-20)21(29)15-2-1-3-17(8-15)26-22-24-10-16(11-25-22)14-4-5-18-19(9-14)31-13-30-18/h1-5,8-11H,6-7,12-13H2,(H,23,28)(H,24,25,26)
InChIKeyRHVGGSCMGUZFMG-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.19
Rot. Bonds4

About 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one

4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one (PubChem CID 91800650) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one
PubChem CID91800650
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cccc(Nc3ncc(-c4ccc5c(c4)OCO5)cn3)c2)CCN1
InChIInChI=1S/C22H19N5O4/c28-20-12-27(7-6-23-20)21(29)15-2-1-3-17(8-15)26-22-24-10-16(11-25-22)14-4-5-18-19(9-14)31-13-30-18/h1-5,8-11H,6-7,12-13H2,(H,23,28)(H,24,25,26)
InChIKeyRHVGGSCMGUZFMG-UHFFFAOYSA-N
XLogP2.19
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one?
The IUPAC name of 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one (CID 91800650) is 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one?
The canonical SMILES for 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one is O=C1CN(C(=O)c2cccc(Nc3ncc(-c4ccc5c(c4)OCO5)cn3)c2)CCN1.
What is the InChIKey of 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one?
The InChIKey is RHVGGSCMGUZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c28-20-12-27(7-6-23-20)21(29)15-2-1-3-17(8-15)26-22-24-10-16(11-25-22)14-4-5-18-19(9-14)31-13-30-18/h1-5,8-11H,6-7,12-13H2,(H,23,28)(H,24,25,26).
What are the key properties of 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one?
4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one has a molecular weight of 417.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]benzoyl]piperazin-2-one is sourced from PubChem (CID 91800650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).