1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione

C12H16N4O2 — CID 3074859

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O2/c1-10(17)9-11(18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3
InChIKeyPMWSNEJBNSBQFL-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.10
Rot. Bonds3

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione

1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione (PubChem CID 3074859) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
PubChem CID3074859
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O2/c1-10(17)9-11(18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3
InChIKeyPMWSNEJBNSBQFL-UHFFFAOYSA-N
XLogP0.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Eptapirone
CID 208928
4-Oxo-4-[4-(pyrimidin-2-yl)piperazin-1-yl]butanoic acid
CID 2815239
2-Acetoacetamidopyrimidine
CID 249238
N-[1-(pyrimidin-2-yl)piperidin-4-yl]acetamide
CID 47208637
1-Piperazinepropanoic acid, beta-oxo-4-(2-pyrimidinyl)-, ethyl ester
CID 3074860
Piperazine, 1-(2-acetyl-1-oxohexyl)-4-(2-pyrimidinyl)-
CID 3074862
N,N-dimethyl-3,5-dioxo-4-pyrimidin-2-ylpiperazine-1-sulfonamide
CID 25269413
1-Pyrimidin-2-ylpiperidine-2,6-dione
CID 78323765
2,2,2-Trifluoro-1-(4-(pyrimidin-2-yl)piperazin-1-yl)ethan-1-one
CID 753091
2-Chloro-1-(4-(pyrimidin-2-yl)piperazin-1-yl)ethan-1-one
CID 4149207
N-butyl-4-(2-pyrimidinyl)-1-piperazinecarboxamide
CID 16189770
N-propyl-4-(2-pyrimidinyl)-1-piperazinecarboxamide
CID 2056701

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione (CID 3074859) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is PMWSNEJBNSBQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-10(17)9-11(18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 248.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 3074859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).