(3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione

C18H20N4O2 — CID 97249505

IUPAC(3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCC[C@@]1(c2ccc(C)cc2)CC(=O)N(Cc2nccc(N)n2)C1=O
InChIInChI=1S/C18H20N4O2/c1-3-18(13-6-4-12(2)5-7-13)10-16(23)22(17(18)24)11-15-20-9-8-14(19)21-15/h4-9H,3,10-11H2,1-2H3,(H2,19,20,21)/t18-/m0/s1
InChIKeyBEUHOEQYDFZOHT-SFHVURJKSA-N
MW324.38 g/mol
LogP1.97
Rot. Bonds4

About (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione

(3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 97249505) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID97249505
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCC[C@@]1(c2ccc(C)cc2)CC(=O)N(Cc2nccc(N)n2)C1=O
InChIInChI=1S/C18H20N4O2/c1-3-18(13-6-4-12(2)5-7-13)10-16(23)22(17(18)24)11-15-20-9-8-14(19)21-15/h4-9H,3,10-11H2,1-2H3,(H2,19,20,21)/t18-/m0/s1
InChIKeyBEUHOEQYDFZOHT-SFHVURJKSA-N
XLogP1.97
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione (CID 97249505) is (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione is CC[C@@]1(c2ccc(C)cc2)CC(=O)N(Cc2nccc(N)n2)C1=O.
What is the InChIKey of (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is BEUHOEQYDFZOHT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-18(13-6-4-12(2)5-7-13)10-16(23)22(17(18)24)11-15-20-9-8-14(19)21-15/h4-9H,3,10-11H2,1-2H3,(H2,19,20,21)/t18-/m0/s1.
What are the key properties of (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione?
(3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 324.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminopyrimidin-2-yl)methyl]-3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 97249505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).