1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione

C22H29N5O4 — CID 13286602

IUPAC1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione
SMILESCCN(CC)c1ccc(CN2CCN(Cc3cnc(OC)nc3OC)C(=O)C2=O)cc1
InChIInChI=1S/C22H29N5O4/c1-5-25(6-2)18-9-7-16(8-10-18)14-26-11-12-27(21(29)20(26)28)15-17-13-23-22(31-4)24-19(17)30-3/h7-10,13H,5-6,11-12,14-15H2,1-4H3
InChIKeyURGMFQKTRNGEHL-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.71
Rot. Bonds9

About 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione

1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione (PubChem CID 13286602) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione
PubChem CID13286602
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione
SMILESCCN(CC)c1ccc(CN2CCN(Cc3cnc(OC)nc3OC)C(=O)C2=O)cc1
InChIInChI=1S/C22H29N5O4/c1-5-25(6-2)18-9-7-16(8-10-18)14-26-11-12-27(21(29)20(26)28)15-17-13-23-22(31-4)24-19(17)30-3/h7-10,13H,5-6,11-12,14-15H2,1-4H3
InChIKeyURGMFQKTRNGEHL-UHFFFAOYSA-N
XLogP1.71
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione (CID 13286602) is 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione is CCN(CC)c1ccc(CN2CCN(Cc3cnc(OC)nc3OC)C(=O)C2=O)cc1.
What is the InChIKey of 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione?
The InChIKey is URGMFQKTRNGEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-5-25(6-2)18-9-7-16(8-10-18)14-26-11-12-27(21(29)20(26)28)15-17-13-23-22(31-4)24-19(17)30-3/h7-10,13H,5-6,11-12,14-15H2,1-4H3.
What are the key properties of 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione?
1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione has a molecular weight of 427.51 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 13286602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).