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

C8H6N4O4 — CID 67853434

IUPAC3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1ccn(-n2c(=O)cc[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C8H6N4O4/c13-5-2-4-11(8(16)10-5)12-6(14)1-3-9-7(12)15/h1-4H,(H,9,15)(H,10,13,16)
InChIKeyMYLAYTGYEPUPRQ-UHFFFAOYSA-N
MW222.16 g/mol
LogP-2.30
Rot. Bonds1

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

3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 67853434) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID67853434
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1ccn(-n2c(=O)cc[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C8H6N4O4/c13-5-2-4-11(8(16)10-5)12-6(14)1-3-9-7(12)15/h1-4H,(H,9,15)(H,10,13,16)
InChIKeyMYLAYTGYEPUPRQ-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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Related Compounds

1-Amino-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 5743371
2,4(1H,3H)-Pyrimidinedione, amino-
CID 148782
2,4(1H,3H)-Pyrimidinedione, nitro-
CID 151358
Bis-(N,N'-uracil-1-yl)selenoxomethane
CID 3081632
Dimethylaminouracil
CID 17841434
1-Nitrosopyrimidine-2,4-dione
CID 53808653
2-Hydrazinyluracil
CID 57419744
Hydrazinouracil
CID 67307774
Methylaminouracil
CID 68682640
Nitrosoaminouracil
CID 88438365
1,1'-Biuracil
CID 90742304
Azouracil
CID 129661488

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione (CID 67853434) is 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione is O=c1ccn(-n2c(=O)cc[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is MYLAYTGYEPUPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c13-5-2-4-11(8(16)10-5)12-6(14)1-3-9-7(12)15/h1-4H,(H,9,15)(H,10,13,16).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione?
3-(2,4-dioxopyrimidin-1-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-dioxopyrimidin-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67853434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).