(4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H27N3O4 — CID 7331163

About (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7331163) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 7331163
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2cc(OC)ccc2OC)C2=C1CN([C@H](C)CC)C2=O
• InChI: InChI=1S/C21H27N3O4/c1-6-10-23-16-12-24(13(3)7-2)20(25)18(16)19(22-21(23)26)15-11-14(27-4)8-9-17(15)28-5/h6,8-9,11,13,19H,1,7,10,12H2,2-5H3,(H,22,26)/t13-,19+/m1/s1
• InChIKey: SACNYOFFYMKJSA-YJYMSZOUSA-N
• XLogP: 2.85
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	2.85
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-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7331163) is (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cc(OC)ccc2OC)C2=C1CN([C@H](C)CC)C2=O.

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

The InChIKey is SACNYOFFYMKJSA-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-6-10-23-16-12-24(13(3)7-2)20(25)18(16)19(22-21(23)26)15-11-14(27-4)8-9-17(15)28-5/h6,8-9,11,13,19H,1,7,10,12H2,2-5H3,(H,22,26)/t13-,19+/m1/s1.

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

(4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 385.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7331163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).