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

C22H22N4O3 — CID 3589147

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

4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3589147) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 3589147
• Molecular Formula: C22H22N4O3
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.17
• IUPAC Name: 4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)NC(c2ccc(OC)cc2)C2=C1CN(Cc1ccccn1)C2=O
• InChI: InChI=1S/C22H22N4O3/c1-3-12-26-18-14-25(13-16-6-4-5-11-23-16)21(27)19(18)20(24-22(26)28)15-7-9-17(29-2)10-8-15/h3-11,20H,1,12-14H2,2H3,(H,24,28)
• InChIKey: LPJGPJZWQZAMNO-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3589147) is 4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for 4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccc(OC)cc2)C2=C1CN(Cc1ccccn1)C2=O.

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

The InChIKey is LPJGPJZWQZAMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-12-26-18-14-25(13-16-6-4-5-11-23-16)21(27)19(18)20(24-22(26)28)15-7-9-17(29-2)10-8-15/h3-11,20H,1,12-14H2,2H3,(H,24,28).

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

4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 390.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-1-prop-2-enyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3589147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).