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

C22H21FN4O2 — CID 3320905

IUPAC4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCc1ccccn1)C2=O
InChIInChI=1S/C22H21FN4O2/c1-2-12-27-18-14-26(13-10-15-7-5-6-11-24-15)21(28)19(18)20(25-22(27)29)16-8-3-4-9-17(16)23/h2-9,11,20H,1,10,12-14H2,(H,25,29)
InChIKeyKMRGDMIPHQCQIZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.81
Rot. Bonds6

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

4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3320905) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID3320905
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCc1ccccn1)C2=O
InChIInChI=1S/C22H21FN4O2/c1-2-12-27-18-14-26(13-10-15-7-5-6-11-24-15)21(28)19(18)20(25-22(27)29)16-8-3-4-9-17(16)23/h2-9,11,20H,1,10,12-14H2,(H,25,29)
InChIKeyKMRGDMIPHQCQIZ-UHFFFAOYSA-N
XLogP2.81
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.81
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)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3320905) is 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCc1ccccn1)C2=O.
What is the InChIKey of 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is KMRGDMIPHQCQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-2-12-27-18-14-26(13-10-15-7-5-6-11-24-15)21(28)19(18)20(25-22(27)29)16-8-3-4-9-17(16)23/h2-9,11,20H,1,10,12-14H2,(H,25,29).
What are the key properties of 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 392.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1-prop-2-enyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3320905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).