(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione

C16H18N6O3 — CID 125117491

IUPAC(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)C[C@H](N3CCN(c4ncccn4)CC3)C2=O)no1
InChIInChI=1S/C16H18N6O3/c1-11-9-13(19-25-11)22-14(23)10-12(15(22)24)20-5-7-21(8-6-20)16-17-3-2-4-18-16/h2-4,9,12H,5-8,10H2,1H3/t12-/m0/s1
InChIKeyFGEQBQQJYMEESN-LBPRGKRZSA-N
MW342.36 g/mol
LogP0.23
Rot. Bonds3

About (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione

(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 125117491) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID125117491
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)C[C@H](N3CCN(c4ncccn4)CC3)C2=O)no1
InChIInChI=1S/C16H18N6O3/c1-11-9-13(19-25-11)22-14(23)10-12(15(22)24)20-5-7-21(8-6-20)16-17-3-2-4-18-16/h2-4,9,12H,5-8,10H2,1H3/t12-/m0/s1
InChIKeyFGEQBQQJYMEESN-LBPRGKRZSA-N
XLogP0.23
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-1,2-oxazol-3-yl)-3-(4-oxopiperidin-1-yl)pyrrolidine-2,5-dione
CID 4992663
3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
CID 87048086
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
CID 1256195
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
1-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2832597
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1238469
(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 92752870
(3R)-1-(5-methyl-1,2-oxazol-3-yl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1091344
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117567
(3S)-1-(3,5-dichlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1365161
(3S)-1-(3,5-dimethylphenyl)-3-[4-[(3S)-1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 978676
(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544340

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 125117491) is (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is Cc1cc(N2C(=O)C[C@H](N3CCN(c4ncccn4)CC3)C2=O)no1.
What is the InChIKey of (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is FGEQBQQJYMEESN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-11-9-13(19-25-11)22-14(23)10-12(15(22)24)20-5-7-21(8-6-20)16-17-3-2-4-18-16/h2-4,9,12H,5-8,10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 342.36 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 125117491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).