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

C19H21N5O2 — CID 1115570

IUPAC(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@H](N3CCN(c4ncccn4)CC3)C2=O)c1
InChIInChI=1S/C19H21N5O2/c1-14-4-2-5-15(12-14)24-17(25)13-16(18(24)26)22-8-10-23(11-9-22)19-20-6-3-7-21-19/h2-7,12,16H,8-11,13H2,1H3/t16-/m0/s1
InChIKeyVRYAQJRLWXWOEY-INIZCTEOSA-N
MW351.41 g/mol
LogP1.24
Rot. Bonds3

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

(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 1115570) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID1115570
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@H](N3CCN(c4ncccn4)CC3)C2=O)c1
InChIInChI=1S/C19H21N5O2/c1-14-4-2-5-15(12-14)24-17(25)13-16(18(24)26)22-8-10-23(11-9-22)19-20-6-3-7-21-19/h2-7,12,16H,8-11,13H2,1H3/t16-/m0/s1
InChIKeyVRYAQJRLWXWOEY-INIZCTEOSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1130382
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)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117491
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 28922649
(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(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
ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7246428
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 92752870

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 1115570) is (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)C[C@H](N3CCN(c4ncccn4)CC3)C2=O)c1.
What is the InChIKey of (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is VRYAQJRLWXWOEY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-14-4-2-5-15(12-14)24-17(25)13-16(18(24)26)22-8-10-23(11-9-22)19-20-6-3-7-21-19/h2-7,12,16H,8-11,13H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 351.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1115570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).