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

C8H9N3O2S — CID 126509779

IUPAC1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)N(C)C(=O)OC2
InChIInChI=1S/C8H9N3O2S/c1-11-6-5(4-13-8(11)12)3-9-7(10-6)14-2/h3H,4H2,1-2H3
InChIKeyRGLGDDNOKSDTGK-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.28
Rot. Bonds1

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

1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126509779) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126509779
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)N(C)C(=O)OC2
InChIInChI=1S/C8H9N3O2S/c1-11-6-5(4-13-8(11)12)3-9-7(10-6)14-2/h3H,4H2,1-2H3
InChIKeyRGLGDDNOKSDTGK-UHFFFAOYSA-N
XLogP1.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126509779) is 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CSc1ncc2c(n1)N(C)C(=O)OC2.
What is the InChIKey of 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is RGLGDDNOKSDTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-11-6-5(4-13-8(11)12)3-9-7(10-6)14-2/h3H,4H2,1-2H3.
What are the key properties of 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 211.25 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126509779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).