(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one

C18H18N4O3 — CID 9104995

IUPAC(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C18H18N4O3/c23-16(12-15-13-4-1-2-5-14(13)17(24)25-15)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7,15H,8-12H2/t15-/m0/s1
InChIKeyPOUZOXJWKQVNCE-HNNXBMFYSA-N
MW338.37 g/mol
LogP1.43
Rot. Bonds3

About (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one

(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one (PubChem CID 9104995) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
PubChem CID9104995
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C18H18N4O3/c23-16(12-15-13-4-1-2-5-14(13)17(24)25-15)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7,15H,8-12H2/t15-/m0/s1
InChIKeyPOUZOXJWKQVNCE-HNNXBMFYSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 9119554
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110680477
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
3-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 42934980
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
(3S)-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 41252630
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
CID 4887926
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-[(1R)-cyclopent-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39965110
(3S,4aR,8aS)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 2034568
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538919

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one (CID 9104995) is (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one is O=C1O[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one?
The InChIKey is POUZOXJWKQVNCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-16(12-15-13-4-1-2-5-14(13)17(24)25-15)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7,15H,8-12H2/t15-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one?
(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one has a molecular weight of 338.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 9104995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).