5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione

C10H6N4O4 — CID 10658057

IUPAC5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C#Cc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C10H6N4O4/c15-7-5(3-11-9(17)13-7)1-2-6-4-12-10(18)14-8(6)16/h3-4H,(H2,11,13,15,17)(H2,12,14,16,18)
InChIKeyXHXSGQRDYJJRLE-UHFFFAOYSA-N
MW246.18 g/mol
LogP-2.16
Rot. Bonds

About 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione

5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione (PubChem CID 10658057) has the molecular formula C10H6N4O4 and a molecular weight of 246.18 g/mol. Its IUPAC name is 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione
PubChem CID10658057
Molecular FormulaC10H6N4O4
Molecular Weight246.18 g/mol
Exact Mass246.04
IUPAC Name5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C#Cc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C10H6N4O4/c15-7-5(3-11-9(17)13-7)1-2-6-4-12-10(18)14-8(6)16/h3-4H,(H2,11,13,15,17)(H2,12,14,16,18)
InChIKeyXHXSGQRDYJJRLE-UHFFFAOYSA-N
XLogP-2.16
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione
CID 15673477
5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione
CID 11579267
5-methyl-1H-pyrimidine-2,4-dione;5-prop-1-ynyl-1H-pyrimidine-2,4-dione
CID 71257280
5-prop-1-ynyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione
CID 158890012
CID 101090583
CID 101090583
5-[2-(4-pentylphenyl)ethynyl]-1H-pyrimidine-2,4-dione
CID 46915229
ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170470917
5-hydroxy-1H-pyrimidine-2,4-dione;hydrate
CID 175729684
5-chloro-1H-pyrimidine-2,4-dione
CID 15758
5-iodo-1H-pyrimidine-2,4-dione
CID 66645095
S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
CID 142489159
(2,4-dioxo-1H-pyrimidin-5-yl) hydrogen carbonate
CID 23216229

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione (CID 10658057) is 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C#Cc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XHXSGQRDYJJRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O4/c15-7-5(3-11-9(17)13-7)1-2-6-4-12-10(18)14-8(6)16/h3-4H,(H2,11,13,15,17)(H2,12,14,16,18).
What are the key properties of 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione?
5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione has a molecular weight of 246.18 g/mol, XLogP of -2.16, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethynyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10658057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).