1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione

C19H21IN2O6 — CID 102372697

About 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione

1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (PubChem CID 102372697) has the molecular formula C19H21IN2O6 and a molecular weight of 500.29 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
• PubChem CID: 102372697
• Molecular Formula: C19H21IN2O6
• Molecular Weight: 500.29 g/mol
• Exact Mass: 500.04
• IUPAC Name: 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
• SMILES: CC1(C)O[C@H]([C@H](OCc2ccccc2)C(=O)CI)[C@@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C19H21IN2O6/c1-19(2)27-16(17(28-19)22-9-8-14(24)21-18(22)25)15(13(23)10-20)26-11-12-6-4-3-5-7-12/h3-9,15-17H,10-11H2,1-2H3,(H,21,24,25)/t15-,16-,17+/m1/s1
• InChIKey: BWUUMMWGURUCRF-ZACQAIPSSA-N
• XLogP: 1.78
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.29
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (CID 102372697) is 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is CC1(C)O[C@H]([C@H](OCc2ccccc2)C(=O)CI)[C@@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?

The InChIKey is BWUUMMWGURUCRF-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H21IN2O6/c1-19(2)27-16(17(28-19)22-9-8-14(24)21-18(22)25)15(13(23)10-20)26-11-12-6-4-3-5-7-12/h3-9,15-17H,10-11H2,1-2H3,(H,21,24,25)/t15-,16-,17+/m1/s1.

What are the key properties of 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?

1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione has a molecular weight of 500.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102372697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).