1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione

C14H17N3O3S — CID 75273640

IUPAC1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione
SMILESCSC1NCC2C(=O)OC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C14H17N3O3S/c1-21-13-15-7-10-11(16-13)17(14(19)20-12(10)18)8-9-5-3-2-4-6-9/h2-6,10-11,13,15-16H,7-8H2,1H3
InChIKeyYVMYTRNEWKWVBY-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.95
Rot. Bonds3

About 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione

1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione (PubChem CID 75273640) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione
PubChem CID75273640
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione
SMILESCSC1NCC2C(=O)OC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C14H17N3O3S/c1-21-13-15-7-10-11(16-13)17(14(19)20-12(10)18)8-9-5-3-2-4-6-9/h2-6,10-11,13,15-16H,7-8H2,1H3
InChIKeyYVMYTRNEWKWVBY-UHFFFAOYSA-N
XLogP0.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione?
The IUPAC name of 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione (CID 75273640) is 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione.
What is the SMILES notation for 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione?
The canonical SMILES for 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione is CSC1NCC2C(=O)OC(=O)N(Cc3ccccc3)C2N1.
What is the InChIKey of 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione?
The InChIKey is YVMYTRNEWKWVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21-13-15-7-10-11(16-13)17(14(19)20-12(10)18)8-9-5-3-2-4-6-9/h2-6,10-11,13,15-16H,7-8H2,1H3.
What are the key properties of 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione?
1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione has a molecular weight of 307.38 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-methylsulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d][1,3]oxazine-2,4-dione is sourced from PubChem (CID 75273640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).