6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane

C13H20N2O2 — CID 158217909

IUPAC6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane
SMILESC.C=CC1COCCc2nc(C)c(C)c(=O)n21
InChIInChI=1S/C12H16N2O2.CH4/c1-4-10-7-16-6-5-11-13-9(3)8(2)12(15)14(10)11;/h4,10H,1,5-7H2,2-3H3;1H4
InChIKeyGCWRIDIWRZSXGT-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.80
Rot. Bonds1

About 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane

6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane (PubChem CID 158217909) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane.

Molecular Properties

Compound Name6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane
PubChem CID158217909
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane
SMILESC.C=CC1COCCc2nc(C)c(C)c(=O)n21
InChIInChI=1S/C12H16N2O2.CH4/c1-4-10-7-16-6-5-11-13-9(3)8(2)12(15)14(10)11;/h4,10H,1,5-7H2,2-3H3;1H4
InChIKeyGCWRIDIWRZSXGT-UHFFFAOYSA-N
XLogP1.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane?
The IUPAC name of 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane (CID 158217909) is 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane.
What is the SMILES notation for 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane?
The canonical SMILES for 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane is C.C=CC1COCCc2nc(C)c(C)c(=O)n21.
What is the InChIKey of 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane?
The InChIKey is GCWRIDIWRZSXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.CH4/c1-4-10-7-16-6-5-11-13-9(3)8(2)12(15)14(10)11;/h4,10H,1,5-7H2,2-3H3;1H4.
What are the key properties of 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane?
6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane has a molecular weight of 236.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one;methane is sourced from PubChem (CID 158217909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).