3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one

C13H17N5O2 — CID 56894736

IUPAC3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one
SMILESCc1[nH]cnc1-c1nccn1CCN1CCCOC1=O
InChIInChI=1S/C13H17N5O2/c1-10-11(16-9-15-10)12-14-3-5-17(12)6-7-18-4-2-8-20-13(18)19/h3,5,9H,2,4,6-8H2,1H3,(H,15,16)
InChIKeyUNIPXRYYEHSIPF-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.42
Rot. Bonds4

About 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one

3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one (PubChem CID 56894736) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one
PubChem CID56894736
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one
SMILESCc1[nH]cnc1-c1nccn1CCN1CCCOC1=O
InChIInChI=1S/C13H17N5O2/c1-10-11(16-9-15-10)12-14-3-5-17(12)6-7-18-4-2-8-20-13(18)19/h3,5,9H,2,4,6-8H2,1H3,(H,15,16)
InChIKeyUNIPXRYYEHSIPF-UHFFFAOYSA-N
XLogP1.42
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one (CID 56894736) is 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one is Cc1[nH]cnc1-c1nccn1CCN1CCCOC1=O.
What is the InChIKey of 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is UNIPXRYYEHSIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10-11(16-9-15-10)12-14-3-5-17(12)6-7-18-4-2-8-20-13(18)19/h3,5,9H,2,4,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one?
3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 275.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 56894736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).