(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione

C17H16ClN3O2 — CID 1091337

IUPAC(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESCc1cc(C)nc(N2C(=O)C[C@@H](Cc3ccc(Cl)cc3)C2=O)n1
InChIInChI=1S/C17H16ClN3O2/c1-10-7-11(2)20-17(19-10)21-15(22)9-13(16(21)23)8-12-3-5-14(18)6-4-12/h3-7,13H,8-9H2,1-2H3/t13-/m1/s1
InChIKeyCUABEYPNNCWQNL-CYBMUJFWSA-N
MW329.79 g/mol
LogP2.87
Rot. Bonds3

About (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione

(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione (PubChem CID 1091337) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
PubChem CID1091337
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESCc1cc(C)nc(N2C(=O)C[C@@H](Cc3ccc(Cl)cc3)C2=O)n1
InChIInChI=1S/C17H16ClN3O2/c1-10-7-11(2)20-17(19-10)21-15(22)9-13(16(21)23)8-12-3-5-14(18)6-4-12/h3-7,13H,8-9H2,1-2H3/t13-/m1/s1
InChIKeyCUABEYPNNCWQNL-CYBMUJFWSA-N
XLogP2.87
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.87
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
3-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpyrrolidine-2,5-dione
CID 2956902
(3R)-1-(2-chloro-3-methylphenyl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 797214
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769
(3S)-3-[(4-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
CID 2002534
(3S)-3-[(4-chlorophenyl)methyl]-1-pyridin-2-ylpyrrolidine-2,5-dione
CID 846260
3-[(4-chlorophenyl)methyl]-1-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 3133545
(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 1079268
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
N-[3-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 1080723
(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 1262979
3-benzyl-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 3522082

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione (CID 1091337) is (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione is Cc1cc(C)nc(N2C(=O)C[C@@H](Cc3ccc(Cl)cc3)C2=O)n1.
What is the InChIKey of (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is CUABEYPNNCWQNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-10-7-11(2)20-17(19-10)21-15(22)9-13(16(21)23)8-12-3-5-14(18)6-4-12/h3-7,13H,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione?
(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 329.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1091337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).