(3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione

C16H15N3O2 — CID 2002534

IUPAC(3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
SMILESCc1ccc(C[C@H]2CC(=O)N(c3ncccn3)C2=O)cc1
InChIInChI=1S/C16H15N3O2/c1-11-3-5-12(6-4-11)9-13-10-14(20)19(15(13)21)16-17-7-2-8-18-16/h2-8,13H,9-10H2,1H3/t13-/m0/s1
InChIKeyWJSGESJKGDEFLL-ZDUSSCGKSA-N
MW281.31 g/mol
LogP1.91
Rot. Bonds3

About (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione

(3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione (PubChem CID 2002534) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
PubChem CID2002534
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
SMILESCc1ccc(C[C@H]2CC(=O)N(c3ncccn3)C2=O)cc1
InChIInChI=1S/C16H15N3O2/c1-11-3-5-12(6-4-11)9-13-10-14(20)19(15(13)21)16-17-7-2-8-18-16/h2-8,13H,9-10H2,1H3/t13-/m0/s1
InChIKeyWJSGESJKGDEFLL-ZDUSSCGKSA-N
XLogP1.91
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
CID 2940398
(3S)-3-[(4-methylphenyl)methyl]-1-pyridin-2-ylpyrrolidine-2,5-dione
CID 846261
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
(3S)-1-(2-iodophenyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 1369685
1-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2865163
(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
CID 1091337
(3S)-3-[(4-chlorophenyl)methyl]-1-pyridin-2-ylpyrrolidine-2,5-dione
CID 846260
(3S)-3-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 774577
3-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2850158
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
(3S)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 969675
(3R)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 969674

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione (CID 2002534) is (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione is Cc1ccc(C[C@H]2CC(=O)N(c3ncccn3)C2=O)cc1.
What is the InChIKey of (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione?
The InChIKey is WJSGESJKGDEFLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-3-5-12(6-4-11)9-13-10-14(20)19(15(13)21)16-17-7-2-8-18-16/h2-8,13H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione?
(3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione has a molecular weight of 281.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 2002534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).