6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one

C17H16IN5O — CID 87787105

IUPAC6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2nc(I)c(N)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C17H16IN5O/c1-10(2)23-13(24)9-8-12(22-23)15-14(11-6-4-3-5-7-11)21-17(19)16(18)20-15/h3-10H,1-2H3,(H2,19,21)
InChIKeySXNKHFCTJWQUFD-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.13
Rot. Bonds3

About 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one

6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one (PubChem CID 87787105) has the molecular formula C17H16IN5O and a molecular weight of 433.25 g/mol. Its IUPAC name is 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one
PubChem CID87787105
Molecular FormulaC17H16IN5O
Molecular Weight433.25 g/mol
Exact Mass433.04
IUPAC Name6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2nc(I)c(N)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C17H16IN5O/c1-10(2)23-13(24)9-8-12(22-23)15-14(11-6-4-3-5-7-11)21-17(19)16(18)20-15/h3-10H,1-2H3,(H2,19,21)
InChIKeySXNKHFCTJWQUFD-UHFFFAOYSA-N
XLogP3.13
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one (CID 87787105) is 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(-c2nc(I)c(N)nc2-c2ccccc2)ccc1=O.
What is the InChIKey of 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
The InChIKey is SXNKHFCTJWQUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5O/c1-10(2)23-13(24)9-8-12(22-23)15-14(11-6-4-3-5-7-11)21-17(19)16(18)20-15/h3-10H,1-2H3,(H2,19,21).
What are the key properties of 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one has a molecular weight of 433.25 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-iodo-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 87787105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).