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

C19H17FN4O2 — CID 5045824

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

4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5045824) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 5045824
• Molecular Formula: C19H17FN4O2
• Molecular Weight: 352.37 g/mol
• Exact Mass: 352.13
• IUPAC Name: 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CN1C(=O)NC(c2ccccc2F)C2=C1CN(Cc1ccncc1)C2=O
• InChI: InChI=1S/C19H17FN4O2/c1-23-15-11-24(10-12-6-8-21-9-7-12)18(25)16(15)17(22-19(23)26)13-4-2-3-5-14(13)20/h2-9,17H,10-11H2,1H3,(H,22,26)
• InChIKey: XPFDUDFLMBTIEO-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.37
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5045824) is 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccccc2F)C2=C1CN(Cc1ccncc1)C2=O.

What is the InChIKey of 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is XPFDUDFLMBTIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-23-15-11-24(10-12-6-8-21-9-7-12)18(25)16(15)17(22-19(23)26)13-4-2-3-5-14(13)20/h2-9,17H,10-11H2,1H3,(H,22,26).

What are the key properties of 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 352.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5045824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).