(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione

C25H22N6O3 — CID 125117567

IUPAC(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C25H22N6O3/c32-22-16-20(29-12-14-30(15-13-29)25-26-10-3-11-27-25)24(33)31(22)18-8-6-17(7-9-18)23-28-19-4-1-2-5-21(19)34-23/h1-11,20H,12-16H2/t20-/m0/s1
InChIKeyHNUAJSMPGVRPQB-FQEVSTJZSA-N
MW454.49 g/mol
LogP2.74
Rot. Bonds4

About (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione

(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 125117567) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID125117567
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C25H22N6O3/c32-22-16-20(29-12-14-30(15-13-29)25-26-10-3-11-27-25)24(33)31(22)18-8-6-17(7-9-18)23-28-19-4-1-2-5-21(19)34-23/h1-11,20H,12-16H2/t20-/m0/s1
InChIKeyHNUAJSMPGVRPQB-FQEVSTJZSA-N
XLogP2.74
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.74
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-(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
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
CID 5066533
[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048559
(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117491
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide
CID 23802050

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 125117567) is (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is HNUAJSMPGVRPQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22N6O3/c32-22-16-20(29-12-14-30(15-13-29)25-26-10-3-11-27-25)24(33)31(22)18-8-6-17(7-9-18)23-28-19-4-1-2-5-21(19)34-23/h1-11,20H,12-16H2/t20-/m0/s1.
What are the key properties of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 454.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 125117567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).