ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride

C18H17Cl4N6O6P — CID 165076265

About ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride

ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride (PubChem CID 165076265) has the molecular formula C18H17Cl4N6O6P and a molecular weight of 586.16 g/mol. Its IUPAC name is ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride.

Molecular Properties

• Compound Name: ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride
• PubChem CID: 165076265
• Molecular Formula: C18H17Cl4N6O6P
• Molecular Weight: 586.16 g/mol
• Exact Mass: 583.97
• IUPAC Name: ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride
• SMILES: CCOC(=O)c1c(Cl)nc2ncccn12.CCOC(=O)c1c(O)nc2ncccn12.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C9H8ClN3O2.C9H9N3O3.Cl3OP/c1-2-15-8(14)6-7(10)12-9-11-4-3-5-13(6)9;1-2-15-8(14)6-7(13)11-9-10-4-3-5-12(6)9;1-5(2,3)4/h3-5H,2H2,1H3;3-5,13H,2H2,1H3
• InChIKey: UITZBUVUKGHYQY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 150.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride?

The IUPAC name of ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride (CID 165076265) is ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride.

What is the SMILES notation for ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride?

The canonical SMILES for ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride is CCOC(=O)c1c(Cl)nc2ncccn12.CCOC(=O)c1c(O)nc2ncccn12.O=P(Cl)(Cl)Cl.

What is the InChIKey of ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride?

The InChIKey is UITZBUVUKGHYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2.C9H9N3O3.Cl3OP/c1-2-15-8(14)6-7(10)12-9-11-4-3-5-13(6)9;1-2-15-8(14)6-7(13)11-9-10-4-3-5-12(6)9;1-5(2,3)4/h3-5H,2H2,1H3;3-5,13H,2H2,1H3;.

What are the key properties of ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride?

ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride has a molecular weight of 586.16 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloroimidazo[1,2-a]pyrimidine-3-carboxylate;ethyl 2-hydroxyimidazo[1,2-a]pyrimidine-3-carboxylate;phosphoryl trichloride is sourced from PubChem (CID 165076265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).