5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione

C6H5ClN2O3 — CID 45080865

IUPAC5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione
SMILESO=C(CCl)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H5ClN2O3/c7-1-4(10)3-2-8-6(12)9-5(3)11/h2H,1H2,(H2,8,9,11,12)
InChIKeyUFDZWCVYXUYKIX-UHFFFAOYSA-N
MW188.57 g/mol
LogP-0.52
Rot. Bonds2

About 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione

5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione (PubChem CID 45080865) has the molecular formula C6H5ClN2O3 and a molecular weight of 188.57 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione
PubChem CID45080865
Molecular FormulaC6H5ClN2O3
Molecular Weight188.57 g/mol
Exact Mass188.00
IUPAC Name5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione
SMILESO=C(CCl)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H5ClN2O3/c7-1-4(10)3-2-8-6(12)9-5(3)11/h2H,1H2,(H2,8,9,11,12)
InChIKeyUFDZWCVYXUYKIX-UHFFFAOYSA-N
XLogP-0.52
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.57
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroacetyl)-1,3-dihydroimidazol-2-one
CID 51066312
2,4-dioxo-1H-pyrimidine-5-carbonyl iodide
CID 135171307
2,4-dioxo-1H-pyrimidine-5-carbothioic S-acid;silver
CID 162262036
lithium;2,4-dioxo-1H-pyrimidine-5-carboxylate;hydrate
CID 139189490
N-(2-aminoethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 60965324
hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 141245679
5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione
CID 102461642
N-(3-hydroxy-2,2-dimethylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 115362805
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-methylamino]acetic acid
CID 28773328
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
CID 70550921
N-[2-(cyclopropylamino)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 55100584
N-(1H-imidazol-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 64529437

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione (CID 45080865) is 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione is O=C(CCl)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione?
The InChIKey is UFDZWCVYXUYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3/c7-1-4(10)3-2-8-6(12)9-5(3)11/h2H,1H2,(H2,8,9,11,12).
What are the key properties of 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione?
5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione has a molecular weight of 188.57 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 45080865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).