7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C7H7N3O2S — CID 126508487

IUPAC7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)NC(=O)OC2
InChIInChI=1S/C7H7N3O2S/c1-13-6-8-2-4-3-12-7(11)10-5(4)9-6/h2H,3H2,1H3,(H,8,9,10,11)
InChIKeyOJAJQPPNSPNCIA-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.26
Rot. Bonds1

About 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126508487) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126508487
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCSc1ncc2c(n1)NC(=O)OC2
InChIInChI=1S/C7H7N3O2S/c1-13-6-8-2-4-3-12-7(11)10-5(4)9-6/h2H,3H2,1H3,(H,8,9,10,11)
InChIKeyOJAJQPPNSPNCIA-UHFFFAOYSA-N
XLogP1.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 126508487) is 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CSc1ncc2c(n1)NC(=O)OC2.
What is the InChIKey of 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is OJAJQPPNSPNCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-13-6-8-2-4-3-12-7(11)10-5(4)9-6/h2H,3H2,1H3,(H,8,9,10,11).
What are the key properties of 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 197.22 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126508487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).