3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione

C8H6N4O4 — CID 67853435

IUPAC3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1-n1c(=O)cc[nH]c1=O
InChIInChI=1S/C8H6N4O4/c13-5-1-3-9-7(15)11(5)12-6(14)2-4-10-8(12)16/h1-4H,(H,9,15)(H,10,16)
InChIKeyMCIQHRYWAHIOCH-UHFFFAOYSA-N
MW222.16 g/mol
LogP-2.30
Rot. Bonds1

About 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione

3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione (PubChem CID 67853435) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione
PubChem CID67853435
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1-n1c(=O)cc[nH]c1=O
InChIInChI=1S/C8H6N4O4/c13-5-1-3-9-7(15)11(5)12-6(14)2-4-10-8(12)16/h1-4H,(H,9,15)(H,10,16)
InChIKeyMCIQHRYWAHIOCH-UHFFFAOYSA-N
XLogP-2.30
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione (CID 67853435) is 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione is O=c1cc[nH]c(=O)n1-n1c(=O)cc[nH]c1=O.
What is the InChIKey of 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is MCIQHRYWAHIOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c13-5-1-3-9-7(15)11(5)12-6(14)2-4-10-8(12)16/h1-4H,(H,9,15)(H,10,16).
What are the key properties of 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione?
3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 222.16 g/mol, XLogP of -2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-pyrimidin-3-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67853435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).