4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one

C6H6N2O2S — CID 2732926

IUPAC4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one
SMILESO=c1ccnc2n1COCS2
InChIInChI=1S/C6H6N2O2S/c9-5-1-2-7-6-8(5)3-10-4-11-6/h1-2H,3-4H2
InChIKeyATULCZIXXPHDDU-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.28
Rot. Bonds

About 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one

4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one (PubChem CID 2732926) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one.

Molecular Properties

Compound Name4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one
PubChem CID2732926
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one
SMILESO=c1ccnc2n1COCS2
InChIInChI=1S/C6H6N2O2S/c9-5-1-2-7-6-8(5)3-10-4-11-6/h1-2H,3-4H2
InChIKeyATULCZIXXPHDDU-UHFFFAOYSA-N
XLogP0.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one?
The IUPAC name of 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one (CID 2732926) is 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one.
What is the SMILES notation for 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one?
The canonical SMILES for 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one is O=c1ccnc2n1COCS2.
What is the InChIKey of 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one?
The InChIKey is ATULCZIXXPHDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c9-5-1-2-7-6-8(5)3-10-4-11-6/h1-2H,3-4H2.
What are the key properties of 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one?
4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one has a molecular weight of 170.19 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one is sourced from PubChem (CID 2732926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).