ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide

C15H20ClI3N8O2 — CID 158712897

About ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide

ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide (PubChem CID 158712897) has the molecular formula C15H20ClI3N8O2 and a molecular weight of 760.54 g/mol. Its IUPAC name is ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide.

Molecular Properties

• Compound Name: ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide
• PubChem CID: 158712897
• Molecular Formula: C15H20ClI3N8O2
• Molecular Weight: 760.54 g/mol
• Exact Mass: 759.85
• IUPAC Name: ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide
• SMILES: CCOC(=O)N1Cc2nc(N)nc(Cl)c2C1.I.I.Nc1nc(I)c2c(n1)CNC2
• InChI: InChI=1S/C9H11ClN4O2.C6H7IN4.2HI/c1-2-16-9(15)14-3-5-6(4-14)12-8(11)13-7(5)10;7-5-3-1-9-2-4(3)10-6(8)11-5;;/h2-4H2,1H3,(H2,11,12,13);9H,1-2H2,(H2,8,10,11);2*1H
• InChIKey: VWIJUYKGQMRHAO-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 145.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide?

The IUPAC name of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide (CID 158712897) is ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide.

What is the SMILES notation for ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide?

The canonical SMILES for ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide is CCOC(=O)N1Cc2nc(N)nc(Cl)c2C1.I.I.Nc1nc(I)c2c(n1)CNC2.

What is the InChIKey of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide?

The InChIKey is VWIJUYKGQMRHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2.C6H7IN4.2HI/c1-2-16-9(15)14-3-5-6(4-14)12-8(11)13-7(5)10;7-5-3-1-9-2-4(3)10-6(8)11-5;;/h2-4H2,1H3,(H2,11,12,13);9H,1-2H2,(H2,8,10,11);2*1H.

What are the key properties of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide?

ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide has a molecular weight of 760.54 g/mol, XLogP of 2.69, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide is sourced from PubChem (CID 158712897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).