3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione

C13H17N3O2 — CID 79043265

IUPAC3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
SMILESCc1ncccc1N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H17N3O2/c1-9-10(5-4-7-14-9)16-8-6-11(17)15-13(2,3)12(16)18/h4-5,7H,6,8H2,1-3H3,(H,15,17)
InChIKeyVCBHRAXUTJYBET-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.02
Rot. Bonds1

About 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione (PubChem CID 79043265) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
PubChem CID79043265
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
SMILESCc1ncccc1N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H17N3O2/c1-9-10(5-4-7-14-9)16-8-6-11(17)15-13(2,3)12(16)18/h4-5,7H,6,8H2,1-3H3,(H,15,17)
InChIKeyVCBHRAXUTJYBET-UHFFFAOYSA-N
XLogP1.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione (CID 79043265) is 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione is Cc1ncccc1N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The InChIKey is VCBHRAXUTJYBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-10(5-4-7-14-9)16-8-6-11(17)15-13(2,3)12(16)18/h4-5,7H,6,8H2,1-3H3,(H,15,17).
What are the key properties of 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione has a molecular weight of 247.30 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 79043265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).