[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone

C17H19IN4O2 — CID 134279332

IUPAC[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3I)CCO2)nc(C)n1
InChIInChI=1S/C17H19IN4O2/c1-12-11-16(20-13(2)19-12)22-8-7-21(9-10-24-22)17(23)14-5-3-4-6-15(14)18/h3-6,11H,7-10H2,1-2H3
InChIKeyWNNVUZIKRWPZFJ-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.59
Rot. Bonds2

About [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone

[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone (PubChem CID 134279332) has the molecular formula C17H19IN4O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
PubChem CID134279332
Molecular FormulaC17H19IN4O2
Molecular Weight438.27 g/mol
Exact Mass438.06
IUPAC Name[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3I)CCO2)nc(C)n1
InChIInChI=1S/C17H19IN4O2/c1-12-11-16(20-13(2)19-12)22-8-7-21(9-10-24-22)17(23)14-5-3-4-6-15(14)18/h3-6,11H,7-10H2,1-2H3
InChIKeyWNNVUZIKRWPZFJ-UHFFFAOYSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone
CID 134279428
(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341241
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone
CID 134287065
(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755287
(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone
CID 134279418
[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134279232
(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone
CID 134279383
[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817325
(2-iodophenyl)-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582810
[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
CID 134279158
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone?
The IUPAC name of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone (CID 134279332) is [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccccc3I)CCO2)nc(C)n1.
What is the InChIKey of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone?
The InChIKey is WNNVUZIKRWPZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4O2/c1-12-11-16(20-13(2)19-12)22-8-7-21(9-10-24-22)17(23)14-5-3-4-6-15(14)18/h3-6,11H,7-10H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone?
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone has a molecular weight of 438.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone is sourced from PubChem (CID 134279332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).