2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate

C6H8N2O5 — CID 18529801

IUPAC2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate
SMILESO.O=C(O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C6H6N2O4.H2O/c9-4-1-3(2-5(10)11)7-6(12)8-4;/h1H,2H2,(H,10,11)(H2,7,8,9,12);1H2
InChIKeyLXQXQKFFBNOJSB-UHFFFAOYSA-N
MW188.14 g/mol
LogP-2.13
Rot. Bonds2

About 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate

2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate (PubChem CID 18529801) has the molecular formula C6H8N2O5 and a molecular weight of 188.14 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate
PubChem CID18529801
Molecular FormulaC6H8N2O5
Molecular Weight188.14 g/mol
Exact Mass188.04
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate
SMILESO.O=C(O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C6H6N2O4.H2O/c9-4-1-3(2-5(10)11)7-6(12)8-4;/h1H,2H2,(H,10,11)(H2,7,8,9,12);1H2
InChIKeyLXQXQKFFBNOJSB-UHFFFAOYSA-N
XLogP-2.13
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate (CID 18529801) is 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate is O.O=C(O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate?
The InChIKey is LXQXQKFFBNOJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4.H2O/c9-4-1-3(2-5(10)11)7-6(12)8-4;/h1H,2H2,(H,10,11)(H2,7,8,9,12);1H2.
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate?
2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate has a molecular weight of 188.14 g/mol, XLogP of -2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid;hydrate is sourced from PubChem (CID 18529801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).