1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione

C6H4N3O3+ — CID 123690282

IUPAC1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione
SMILESO=c1[nH]c2nc[nH+]cc2c(=O)o1
InChIInChI=1S/C6H3N3O3/c10-5-3-1-7-2-8-4(3)9-6(11)12-5/h1-2H,(H,7,8,9,11)/p+1
InChIKeyBLXXJNZDEBILKR-UHFFFAOYSA-O
MW166.12 g/mol
LogP-1.31
Rot. Bonds

About 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione

1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione (PubChem CID 123690282) has the molecular formula C6H4N3O3+ and a molecular weight of 166.12 g/mol. Its IUPAC name is 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione.

Molecular Properties

Compound Name1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione
PubChem CID123690282
Molecular FormulaC6H4N3O3+
Molecular Weight166.12 g/mol
Exact Mass166.02
IUPAC Name1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione
SMILESO=c1[nH]c2nc[nH+]cc2c(=O)o1
InChIInChI=1S/C6H3N3O3/c10-5-3-1-7-2-8-4(3)9-6(11)12-5/h1-2H,(H,7,8,9,11)/p+1
InChIKeyBLXXJNZDEBILKR-UHFFFAOYSA-O
XLogP-1.31
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.12
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione?
The IUPAC name of 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione (CID 123690282) is 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione.
What is the SMILES notation for 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione?
The canonical SMILES for 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione is O=c1[nH]c2nc[nH+]cc2c(=O)o1.
What is the InChIKey of 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione?
The InChIKey is BLXXJNZDEBILKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H3N3O3/c10-5-3-1-7-2-8-4(3)9-6(11)12-5/h1-2H,(H,7,8,9,11)/p+1.
What are the key properties of 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione?
1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione has a molecular weight of 166.12 g/mol, XLogP of -1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimido[4,5-d][1,3]oxazin-6-ium-2,4-dione is sourced from PubChem (CID 123690282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).