1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione

C8H6N6O4 — CID 54467840

IUPAC1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione
SMILESO=c1ccn(N=Nn2ccc(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C8H6N6O4/c15-5-1-3-13(7(17)9-5)11-12-14-4-2-6(16)10-8(14)18/h1-4H,(H,9,15,17)(H,10,16,18)
InChIKeyXGFFBCDQKHAOTR-UHFFFAOYSA-N
MW250.17 g/mol
LogP-1.93
Rot. Bonds2

About 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione

1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione (PubChem CID 54467840) has the molecular formula C8H6N6O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione
PubChem CID54467840
Molecular FormulaC8H6N6O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione
SMILESO=c1ccn(N=Nn2ccc(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C8H6N6O4/c15-5-1-3-13(7(17)9-5)11-12-14-4-2-6(16)10-8(14)18/h1-4H,(H,9,15,17)(H,10,16,18)
InChIKeyXGFFBCDQKHAOTR-UHFFFAOYSA-N
XLogP-1.93
TPSA134.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione (CID 54467840) is 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione is O=c1ccn(N=Nn2ccc(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione?
The InChIKey is XGFFBCDQKHAOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O4/c15-5-1-3-13(7(17)9-5)11-12-14-4-2-6(16)10-8(14)18/h1-4H,(H,9,15,17)(H,10,16,18).
What are the key properties of 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione?
1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione has a molecular weight of 250.17 g/mol, XLogP of -1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 54467840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).