6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C20H25N3O3 — CID 42789284

IUPAC6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccc(C(C)C)cc2)C2=C1CN(OCC)C2=O
InChIInChI=1S/C20H25N3O3/c1-5-11-22-16-12-23(26-6-2)19(24)17(16)18(21-20(22)25)15-9-7-14(8-10-15)13(3)4/h5,7-10,13,18H,1,6,11-12H2,2-4H3,(H,21,25)
InChIKeyZVOHXFPTMZWQMA-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.11
Rot. Bonds6

About 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42789284) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42789284
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccc(C(C)C)cc2)C2=C1CN(OCC)C2=O
InChIInChI=1S/C20H25N3O3/c1-5-11-22-16-12-23(26-6-2)19(24)17(16)18(21-20(22)25)15-9-7-14(8-10-15)13(3)4/h5,7-10,13,18H,1,6,11-12H2,2-4H3,(H,21,25)
InChIKeyZVOHXFPTMZWQMA-UHFFFAOYSA-N
XLogP3.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42789284) is 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccc(C(C)C)cc2)C2=C1CN(OCC)C2=O.
What is the InChIKey of 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is ZVOHXFPTMZWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-5-11-22-16-12-23(26-6-2)19(24)17(16)18(21-20(22)25)15-9-7-14(8-10-15)13(3)4/h5,7-10,13,18H,1,6,11-12H2,2-4H3,(H,21,25).
What are the key properties of 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 355.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42789284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).