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

C18H20FN3O3 — CID 42790573

IUPAC4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCOC)C2=O
InChIInChI=1S/C18H20FN3O3/c1-3-8-22-14-11-21(9-10-25-2)17(23)15(14)16(20-18(22)24)12-6-4-5-7-13(12)19/h3-7,16H,1,8-11H2,2H3,(H,20,24)
InChIKeyZUYDLBQFIOBTNM-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.82
Rot. Bonds6

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

4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42790573) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42790573
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCOC)C2=O
InChIInChI=1S/C18H20FN3O3/c1-3-8-22-14-11-21(9-10-25-2)17(23)15(14)16(20-18(22)24)12-6-4-5-7-13(12)19/h3-7,16H,1,8-11H2,2H3,(H,20,24)
InChIKeyZUYDLBQFIOBTNM-UHFFFAOYSA-N
XLogP1.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.82
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 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42790573) is 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCOC)C2=O.
What is the InChIKey of 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is ZUYDLBQFIOBTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-3-8-22-14-11-21(9-10-25-2)17(23)15(14)16(20-18(22)24)12-6-4-5-7-13(12)19/h3-7,16H,1,8-11H2,2H3,(H,20,24).
What are the key properties of 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 345.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-6-(2-methoxyethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42790573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).