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

C14H20N4O2 — CID 102428225

IUPAC(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCC[C@@H](C(C)=O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N4O2/c1-3-12(11(2)19)13(20)17-7-9-18(10-8-17)14-15-5-4-6-16-14/h4-6,12H,3,7-10H2,1-2H3/t12-/m0/s1
InChIKeyVYNSIFFVDMRAIH-LBPRGKRZSA-N
MW276.34 g/mol
LogP0.74
Rot. Bonds4

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

(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione (PubChem CID 102428225) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
PubChem CID102428225
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCC[C@@H](C(C)=O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N4O2/c1-3-12(11(2)19)13(20)17-7-9-18(10-8-17)14-15-5-4-6-16-14/h4-6,12H,3,7-10H2,1-2H3/t12-/m0/s1
InChIKeyVYNSIFFVDMRAIH-LBPRGKRZSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.74
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

2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 43650100
(2R)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-1-one
CID 40579380
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-1-one
CID 60854019
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 10266982
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
2-ethyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 112994682
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
2-[cyclopentylmethyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 60603964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione (CID 102428225) is (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione is CC[C@@H](C(C)=O)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is VYNSIFFVDMRAIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-12(11(2)19)13(20)17-7-9-18(10-8-17)14-15-5-4-6-16-14/h4-6,12H,3,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 276.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 102428225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).