1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione

C9H6N4O4Se — CID 3081632

IUPAC1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione
SMILESO=c1ccn(C(=[Se])n2ccc(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C9H6N4O4Se/c14-5-1-3-12(7(16)10-5)9(18)13-4-2-6(15)11-8(13)17/h1-4H,(H,10,14,16)(H,11,15,17)
InChIKeyDGGKWJLAEYRIPY-UHFFFAOYSA-N
MW313.13 g/mol
LogP-2.96
Rot. Bonds2

About 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione

1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione (PubChem CID 3081632) has the molecular formula C9H6N4O4Se and a molecular weight of 313.13 g/mol. Its IUPAC name is 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione
PubChem CID3081632
Molecular FormulaC9H6N4O4Se
Molecular Weight313.13 g/mol
Exact Mass313.96
IUPAC Name1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione
SMILESO=c1ccn(C(=[Se])n2ccc(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C9H6N4O4Se/c14-5-1-3-12(7(16)10-5)9(18)13-4-2-6(15)11-8(13)17/h1-4H,(H,10,14,16)(H,11,15,17)
InChIKeyDGGKWJLAEYRIPY-UHFFFAOYSA-N
XLogP-2.96
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 5-2.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione?
The IUPAC name of 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione (CID 3081632) is 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione?
The canonical SMILES for 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione is O=c1ccn(C(=[Se])n2ccc(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione?
The InChIKey is DGGKWJLAEYRIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4Se/c14-5-1-3-12(7(16)10-5)9(18)13-4-2-6(15)11-8(13)17/h1-4H,(H,10,14,16)(H,11,15,17).
What are the key properties of 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione?
1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione has a molecular weight of 313.13 g/mol, XLogP of -2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxopyrimidin-1-yl)carboselenoylpyrimidine-2,4-dione is sourced from PubChem (CID 3081632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).