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

C12H16N2O2 — CID 59271800

IUPAC6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one
SMILESC=CC1COCCc2nc(C)c(C)c(=O)n21
InChIInChI=1S/C12H16N2O2/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
InChIKeyIJCVMBIAZHQCFB-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.16
Rot. Bonds1

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

6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one (PubChem CID 59271800) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one.

Molecular Properties

Compound Name6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one
PubChem CID59271800
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one
SMILESC=CC1COCCc2nc(C)c(C)c(=O)n21
InChIInChI=1S/C12H16N2O2/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
InChIKeyIJCVMBIAZHQCFB-UHFFFAOYSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.16
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?
The IUPAC name of 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one (CID 59271800) is 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one.
What is the SMILES notation for 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one?
The canonical SMILES for 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one is 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?
The InChIKey is IJCVMBIAZHQCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/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.
What are the key properties of 6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one?
6-ethenyl-2,3-dimethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one has a molecular weight of 220.27 g/mol, XLogP of 1.16, 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 is sourced from PubChem (CID 59271800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).