5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione

C11H8BrClN2O2 — CID 80655727

IUPAC5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1N=C(CCl)NC(=O)C1c1cccc(Br)c1
InChIInChI=1S/C11H8BrClN2O2/c12-7-3-1-2-6(4-7)9-10(16)14-8(5-13)15-11(9)17/h1-4,9H,5H2,(H,14,15,16,17)
InChIKeyZVADKLUESZPNOY-UHFFFAOYSA-N
MW315.55 g/mol
LogP1.83
Rot. Bonds2

About 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione

5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione (PubChem CID 80655727) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
PubChem CID80655727
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1N=C(CCl)NC(=O)C1c1cccc(Br)c1
InChIInChI=1S/C11H8BrClN2O2/c12-7-3-1-2-6(4-7)9-10(16)14-8(5-13)15-11(9)17/h1-4,9H,5H2,(H,14,15,16,17)
InChIKeyZVADKLUESZPNOY-UHFFFAOYSA-N
XLogP1.83
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione (CID 80655727) is 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione is O=C1N=C(CCl)NC(=O)C1c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione?
The InChIKey is ZVADKLUESZPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c12-7-3-1-2-6(4-7)9-10(16)14-8(5-13)15-11(9)17/h1-4,9H,5H2,(H,14,15,16,17).
What are the key properties of 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione?
5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione has a molecular weight of 315.55 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80655727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).