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

C21H19N5O2 — CID 3060248

IUPAC1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)CCN1Cc1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C21H19N5O2/c27-19-20(28)26(18-5-2-1-3-6-18)14-13-25(19)15-16-7-9-17(10-8-16)24-21-22-11-4-12-23-21/h1-12H,13-15H2,(H,22,23,24)
InChIKeyMNPPNLXNIKATMZ-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.60
Rot. Bonds5

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

1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione (PubChem CID 3060248) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
PubChem CID3060248
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)CCN1Cc1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C21H19N5O2/c27-19-20(28)26(18-5-2-1-3-6-18)14-13-25(19)15-16-7-9-17(10-8-16)24-21-22-11-4-12-23-21/h1-12H,13-15H2,(H,22,23,24)
InChIKeyMNPPNLXNIKATMZ-UHFFFAOYSA-N
XLogP2.60
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.60
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-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione (CID 3060248) is 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione is O=C1C(=O)N(c2ccccc2)CCN1Cc1ccc(Nc2ncccn2)cc1.
What is the InChIKey of 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The InChIKey is MNPPNLXNIKATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-19-20(28)26(18-5-2-1-3-6-18)14-13-25(19)15-16-7-9-17(10-8-16)24-21-22-11-4-12-23-21/h1-12H,13-15H2,(H,22,23,24).
What are the key properties of 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione has a molecular weight of 373.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 3060248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).