6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one

C18H11F2I2N5O3 — CID 170283963

About 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one

6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one (PubChem CID 170283963) has the molecular formula C18H11F2I2N5O3 and a molecular weight of 637.12 g/mol. Its IUPAC name is 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one
• PubChem CID: 170283963
• Molecular Formula: C18H11F2I2N5O3
• Molecular Weight: 637.12 g/mol
• Exact Mass: 636.89
• IUPAC Name: 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one
• SMILES: O=c1ccc(-c2cnc(OCC(F)(F)I)nc2)nn1Cc1nc2cc(I)ccc2o1
• InChI: InChI=1S/C18H11F2I2N5O3/c19-18(20,22)9-29-17-23-6-10(7-24-17)12-2-4-16(28)27(26-12)8-15-25-13-5-11(21)1-3-14(13)30-15/h1-7H,8-9H2
• InChIKey: MJNYRCHJYWRZDQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 95.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.12
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one?

The IUPAC name of 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one (CID 170283963) is 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one.

What is the SMILES notation for 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one?

The canonical SMILES for 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one is O=c1ccc(-c2cnc(OCC(F)(F)I)nc2)nn1Cc1nc2cc(I)ccc2o1.

What is the InChIKey of 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one?

The InChIKey is MJNYRCHJYWRZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2I2N5O3/c19-18(20,22)9-29-17-23-6-10(7-24-17)12-2-4-16(28)27(26-12)8-15-25-13-5-11(21)1-3-14(13)30-15/h1-7H,8-9H2.

What are the key properties of 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one?

6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one has a molecular weight of 637.12 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 170283963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).