1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione

C18H22N8O2 — CID 3412822

IUPAC1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N8O2/c27-15(23-7-11-25(12-8-23)17-19-3-1-4-20-17)16(28)24-9-13-26(14-10-24)18-21-5-2-6-22-18/h1-6H,7-14H2
InChIKeyVFJHMNHVAXFBGF-UHFFFAOYSA-N
MW382.43 g/mol
LogP-0.74
Rot. Bonds2

About 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione

1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 3412822) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID3412822
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N8O2/c27-15(23-7-11-25(12-8-23)17-19-3-1-4-20-17)16(28)24-9-13-26(14-10-24)18-21-5-2-6-22-18/h1-6H,7-14H2
InChIKeyVFJHMNHVAXFBGF-UHFFFAOYSA-N
XLogP-0.74
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108985968
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108531669
N-cyclopropyl-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 47281905
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
N-(cyanomethyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 43315831
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 3520236
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 41138717

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione (CID 3412822) is 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is VFJHMNHVAXFBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c27-15(23-7-11-25(12-8-23)17-19-3-1-4-20-17)16(28)24-9-13-26(14-10-24)18-21-5-2-6-22-18/h1-6H,7-14H2.
What are the key properties of 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 382.43 g/mol, XLogP of -0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 3412822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).