6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C9H5F3N6O4 — CID 67207600

IUPAC6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1ccn(N=Nc2[nH]c(=O)[nH]c(=O)c2C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H5F3N6O4/c10-9(11,12)4-5(14-7(21)15-6(4)20)16-17-18-2-1-3(19)13-8(18)22/h1-2H,(H,13,19,22)(H2,14,15,20,21)
InChIKeyOMKXUUDYXMCKLH-UHFFFAOYSA-N
MW318.17 g/mol
LogP-0.52
Rot. Bonds2

About 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 67207600) has the molecular formula C9H5F3N6O4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID67207600
Molecular FormulaC9H5F3N6O4
Molecular Weight318.17 g/mol
Exact Mass318.03
IUPAC Name6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1ccn(N=Nc2[nH]c(=O)[nH]c(=O)c2C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H5F3N6O4/c10-9(11,12)4-5(14-7(21)15-6(4)20)16-17-18-2-1-3(19)13-8(18)22/h1-2H,(H,13,19,22)(H2,14,15,20,21)
InChIKeyOMKXUUDYXMCKLH-UHFFFAOYSA-N
XLogP-0.52
TPSA145.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dioxopyrimidin-1-yl)pyrimidine-2,4-dione
CID 90742304
1H-pyrimidine-2,4-dione;5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 90122568
1H-pyrimidine-2,4-dione;trifluoro(iodo)methane;5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 160492522
1-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione
CID 70965854
1-[(2,4-Dioxopyrimidin-1-yl)diazenyl]pyrimidine-2,4-dione
CID 54467840
1-(2,4-Dioxopyrimidin-1-yl)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)urea
CID 57231334

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 67207600) is 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1ccn(N=Nc2[nH]c(=O)[nH]c(=O)c2C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is OMKXUUDYXMCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N6O4/c10-9(11,12)4-5(14-7(21)15-6(4)20)16-17-18-2-1-3(19)13-8(18)22/h1-2H,(H,13,19,22)(H2,14,15,20,21).
What are the key properties of 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 318.17 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dioxopyrimidin-1-yl)diazenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67207600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).