1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione

C9H7FN4O4 — CID 70965854

IUPAC1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(-n2cc(F)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C9H7FN4O4/c1-4-2-13(8(17)11-6(4)15)14-3-5(10)7(16)12-9(14)18/h2-3H,1H3,(H,11,15,17)(H,12,16,18)
InChIKeyXNSHMSUFTBFACZ-UHFFFAOYSA-N
MW254.18 g/mol
LogP-1.85
Rot. Bonds1

About 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione

1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione (PubChem CID 70965854) has the molecular formula C9H7FN4O4 and a molecular weight of 254.18 g/mol. Its IUPAC name is 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione
PubChem CID70965854
Molecular FormulaC9H7FN4O4
Molecular Weight254.18 g/mol
Exact Mass254.05
IUPAC Name1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(-n2cc(F)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C9H7FN4O4/c1-4-2-13(8(17)11-6(4)15)14-3-5(10)7(16)12-9(14)18/h2-3H,1H3,(H,11,15,17)(H,12,16,18)
InChIKeyXNSHMSUFTBFACZ-UHFFFAOYSA-N
XLogP-1.85
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione (CID 70965854) is 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione is Cc1cn(-n2cc(F)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione?
The InChIKey is XNSHMSUFTBFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O4/c1-4-2-13(8(17)11-6(4)15)14-3-5(10)7(16)12-9(14)18/h2-3H,1H3,(H,11,15,17)(H,12,16,18).
What are the key properties of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione?
1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione has a molecular weight of 254.18 g/mol, XLogP of -1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70965854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).