4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H23ClN4O3 — CID 42818680

IUPAC4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CC(=O)N1CCCC1)C2=O
InChIInChI=1S/C21H23ClN4O3/c1-2-9-26-16-12-25(13-17(27)24-10-5-6-11-24)20(28)18(16)19(23-21(26)29)14-7-3-4-8-15(14)22/h2-4,7-8,19H,1,5-6,9-13H2,(H,23,29)
InChIKeyXUCAKALINBGTFX-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.31
Rot. Bonds5

About 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42818680) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42818680
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CC(=O)N1CCCC1)C2=O
InChIInChI=1S/C21H23ClN4O3/c1-2-9-26-16-12-25(13-17(27)24-10-5-6-11-24)20(28)18(16)19(23-21(26)29)14-7-3-4-8-15(14)22/h2-4,7-8,19H,1,5-6,9-13H2,(H,23,29)
InChIKeyXUCAKALINBGTFX-UHFFFAOYSA-N
XLogP2.31
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.31
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-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42818680) is 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CC(=O)N1CCCC1)C2=O.
What is the InChIKey of 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is XUCAKALINBGTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-2-9-26-16-12-25(13-17(27)24-10-5-6-11-24)20(28)18(16)19(23-21(26)29)14-7-3-4-8-15(14)22/h2-4,7-8,19H,1,5-6,9-13H2,(H,23,29).
What are the key properties of 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 414.89 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42818680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).