(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C28H34N4O3 — CID 93116654

About (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93116654) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93116654
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(CCN(CC)CC)C2=O
• InChI: InChI=1S/C28H34N4O3/c1-4-15-32-24-19-31(17-16-30(5-2)6-3)27(33)25(24)26(29-28(32)34)22-13-10-14-23(18-22)35-20-21-11-8-7-9-12-21/h4,7-14,18,26H,1,5-6,15-17,19-20H2,2-3H3,(H,29,34)/t26-/m0/s1
• InChIKey: HFIVQCFGQOUULI-SANMLTNESA-N
• XLogP: 3.96
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.96
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 (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93116654) is (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(CCN(CC)CC)C2=O.

What is the InChIKey of (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is HFIVQCFGQOUULI-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N4O3/c1-4-15-32-24-19-31(17-16-30(5-2)6-3)27(33)25(24)26(29-28(32)34)22-13-10-14-23(18-22)35-20-21-11-8-7-9-12-21/h4,7-14,18,26H,1,5-6,15-17,19-20H2,2-3H3,(H,29,34)/t26-/m0/s1.

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

(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 474.61 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93116654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).