1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C9H11N3O2S — CID 126509876

IUPAC1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCN1C(=O)OCc2cnc(SC)nc21
InChIInChI=1S/C9H11N3O2S/c1-3-12-7-6(5-14-9(12)13)4-10-8(11-7)15-2/h4H,3,5H2,1-2H3
InChIKeyHWJUSPBSYBIKNT-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.67
Rot. Bonds2

About 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126509876) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126509876
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCN1C(=O)OCc2cnc(SC)nc21
InChIInChI=1S/C9H11N3O2S/c1-3-12-7-6(5-14-9(12)13)4-10-8(11-7)15-2/h4H,3,5H2,1-2H3
InChIKeyHWJUSPBSYBIKNT-UHFFFAOYSA-N
XLogP1.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126509876) is 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CCN1C(=O)OCc2cnc(SC)nc21.
What is the InChIKey of 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is HWJUSPBSYBIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-3-12-7-6(5-14-9(12)13)4-10-8(11-7)15-2/h4H,3,5H2,1-2H3.
What are the key properties of 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 225.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126509876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).