6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C20H22FN3O2 — CID 42943529

IUPAC6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C20H22FN3O2/c21-15-8-6-14(7-9-15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H2,22,23,26)
InChIKeyACRTYFWYXITUSE-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.17
Rot. Bonds4

About 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42943529) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42943529
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C20H22FN3O2/c21-15-8-6-14(7-9-15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H2,22,23,26)
InChIKeyACRTYFWYXITUSE-UHFFFAOYSA-N
XLogP3.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42943529) is 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)N(CCC3=CCCCC3)C2)C(c2ccc(F)cc2)N1.
What is the InChIKey of 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is ACRTYFWYXITUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-15-8-6-14(7-9-15)18-17-16(22-20(26)23-18)12-24(19(17)25)11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H2,22,23,26).
What are the key properties of 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 355.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclohexen-1-yl)ethyl]-4-(4-fluorophenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42943529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).