3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one

C5H4N3O2+ — CID 123991954

IUPAC3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one
SMILESO=c1[nH]c2nc[nH+]cc2o1
InChIInChI=1S/C5H3N3O2/c9-5-8-4-3(10-5)1-6-2-7-4/h1-2H,(H,6,7,8,9)/p+1
InChIKeyILQCMTVABGAPII-UHFFFAOYSA-O
MW138.11 g/mol
LogP-0.67
Rot. Bonds

About 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one

3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one (PubChem CID 123991954) has the molecular formula C5H4N3O2+ and a molecular weight of 138.11 g/mol. Its IUPAC name is 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one.

Molecular Properties

Compound Name3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one
PubChem CID123991954
Molecular FormulaC5H4N3O2+
Molecular Weight138.11 g/mol
Exact Mass138.03
IUPAC Name3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one
SMILESO=c1[nH]c2nc[nH+]cc2o1
InChIInChI=1S/C5H3N3O2/c9-5-8-4-3(10-5)1-6-2-7-4/h1-2H,(H,6,7,8,9)/p+1
InChIKeyILQCMTVABGAPII-UHFFFAOYSA-O
XLogP-0.67
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.11
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 67884406
CID 67884406
6-propan-2-yl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 118654391
5-bromo-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 71710986
2-ethylhexanamide;3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 131728559
5-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 84653939
5-ethyl-3H-[1,3]oxazolo[4,5-d]pyrimidin-2-one
CID 122697153
ethane;7-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 143569330
6-(3-hydroxyprop-1-ynyl)-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 169485161
6-(4-aminobut-1-enyl)-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 170487116
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 171890424
ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate
CID 170796317

Frequently Asked Questions

What is the IUPAC name of 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one?
The IUPAC name of 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one (CID 123991954) is 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one.
What is the SMILES notation for 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one?
The canonical SMILES for 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one is O=c1[nH]c2nc[nH+]cc2o1.
What is the InChIKey of 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one?
The InChIKey is ILQCMTVABGAPII-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H3N3O2/c9-5-8-4-3(10-5)1-6-2-7-4/h1-2H,(H,6,7,8,9)/p+1.
What are the key properties of 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one?
3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one has a molecular weight of 138.11 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-one is sourced from PubChem (CID 123991954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).