1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione

C22H21N5O2 — CID 3060247

IUPAC1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Nc3ncccn3)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C22H21N5O2/c28-20-21(29)27(14-13-26(20)15-17-5-2-1-3-6-17)16-18-7-9-19(10-8-18)25-22-23-11-4-12-24-22/h1-12H,13-16H2,(H,23,24,25)
InChIKeyZCLGFADSFCRJBR-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.59
Rot. Bonds6

About 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione

1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione (PubChem CID 3060247) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
PubChem CID3060247
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Nc3ncccn3)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C22H21N5O2/c28-20-21(29)27(14-13-26(20)15-17-5-2-1-3-6-17)16-18-7-9-19(10-8-18)25-22-23-11-4-12-24-22/h1-12H,13-16H2,(H,23,24,25)
InChIKeyZCLGFADSFCRJBR-UHFFFAOYSA-N
XLogP2.59
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione (CID 3060247) is 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione is O=C1C(=O)N(Cc2ccc(Nc3ncccn3)cc2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The InChIKey is ZCLGFADSFCRJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-20-21(29)27(14-13-26(20)15-17-5-2-1-3-6-17)16-18-7-9-19(10-8-18)25-22-23-11-4-12-24-22/h1-12H,13-16H2,(H,23,24,25).
What are the key properties of 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione has a molecular weight of 387.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 3060247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).