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

C7H7N3O2S — CID 146442663

IUPAC7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCc1ncc2c(n1)N(S)C(=O)OC2
InChIInChI=1S/C7H7N3O2S/c1-4-8-2-5-3-12-7(11)10(13)6(5)9-4/h2,13H,3H2,1H3
InChIKeyFFRKWXKGFFLBME-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.09
Rot. Bonds

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

7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 146442663) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID146442663
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCc1ncc2c(n1)N(S)C(=O)OC2
InChIInChI=1S/C7H7N3O2S/c1-4-8-2-5-3-12-7(11)10(13)6(5)9-4/h2,13H,3H2,1H3
InChIKeyFFRKWXKGFFLBME-UHFFFAOYSA-N
XLogP1.09
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 146442663) is 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is Cc1ncc2c(n1)N(S)C(=O)OC2.
What is the InChIKey of 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is FFRKWXKGFFLBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-4-8-2-5-3-12-7(11)10(13)6(5)9-4/h2,13H,3H2,1H3.
What are the key properties of 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 197.22 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-sulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 146442663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).