[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone

C22H24N6O2 — CID 134279232

IUPAC[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3-c3ncccn3)C[C@H](C)O2)nc(C)n1
InChIInChI=1S/C22H24N6O2/c1-15-13-20(26-17(3)25-15)28-12-11-27(14-16(2)30-28)22(29)19-8-5-4-7-18(19)21-23-9-6-10-24-21/h4-10,13,16H,11-12,14H2,1-3H3/t16-/m0/s1
InChIKeyIDEDZCNZAKLQDP-INIZCTEOSA-N
MW404.47 g/mol
LogP2.83
Rot. Bonds3

About [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone

[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 134279232) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
PubChem CID134279232
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3-c3ncccn3)C[C@H](C)O2)nc(C)n1
InChIInChI=1S/C22H24N6O2/c1-15-13-20(26-17(3)25-15)28-12-11-27(14-16(2)30-28)22(29)19-8-5-4-7-18(19)21-23-9-6-10-24-21/h4-10,13,16H,11-12,14H2,1-3H3/t16-/m0/s1
InChIKeyIDEDZCNZAKLQDP-INIZCTEOSA-N
XLogP2.83
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid
CID 134279208
[(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-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone
CID 134279428
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
CID 134279332
[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134279351
(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone
CID 134279383
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
[(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
CID 162617739
[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817325
(2-hydrazinyl-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967501
[9-(2,6-dimethylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 138048775
[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 118471517

Frequently Asked Questions

What is the IUPAC name of [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 134279232) is [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccccc3-c3ncccn3)C[C@H](C)O2)nc(C)n1.
What is the InChIKey of [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is IDEDZCNZAKLQDP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-13-20(26-17(3)25-15)28-12-11-27(14-16(2)30-28)22(29)19-8-5-4-7-18(19)21-23-9-6-10-24-21/h4-10,13,16H,11-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone?
[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 404.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 134279232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).