[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone

C21H23FN6O2 — CID 134287065

IUPAC[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cc(F)ccc3N3CC=CC=N3)CCO2)nc(C)n1
InChIInChI=1S/C21H23FN6O2/c1-15-13-20(25-16(2)24-15)28-10-9-26(11-12-30-28)21(29)18-14-17(22)5-6-19(18)27-8-4-3-7-23-27/h3-7,13-14H,8-12H2,1-2H3
InChIKeyYBNIWMZTDRIRAK-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.49
Rot. Bonds3

About [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone

[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone (PubChem CID 134287065) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone
PubChem CID134287065
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cc(F)ccc3N3CC=CC=N3)CCO2)nc(C)n1
InChIInChI=1S/C21H23FN6O2/c1-15-13-20(25-16(2)24-15)28-10-9-26(11-12-30-28)21(29)18-14-17(22)5-6-19(18)27-8-4-3-7-23-27/h3-7,13-14H,8-12H2,1-2H3
InChIKeyYBNIWMZTDRIRAK-UHFFFAOYSA-N
XLogP2.49
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
CID 134279332
[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-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287053
(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
(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone
CID 134279418
(2,4-difluorophenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700346
aziridin-1-yl-(5-fluoro-2-iodophenyl)methanone
CID 130874927
(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031867
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400
(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134279232

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone?
The IUPAC name of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone (CID 134287065) is [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone?
The canonical SMILES for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone is Cc1cc(N2CCN(C(=O)c3cc(F)ccc3N3CC=CC=N3)CCO2)nc(C)n1.
What is the InChIKey of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone?
The InChIKey is YBNIWMZTDRIRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-15-13-20(25-16(2)24-15)28-10-9-26(11-12-30-28)21(29)18-14-17(22)5-6-19(18)27-8-4-3-7-23-27/h3-7,13-14H,8-12H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone?
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone has a molecular weight of 410.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone is sourced from PubChem (CID 134287065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).