1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione

C13H9BrN2O2 — CID 67308910

IUPAC1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione
SMILESC#Cn1c(=O)ccn(Cc2cccc(Br)c2)c1=O
InChIInChI=1S/C13H9BrN2O2/c1-2-16-12(17)6-7-15(13(16)18)9-10-4-3-5-11(14)8-10/h1,3-8H,9H2
InChIKeyWXSZFLJEZGAARZ-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.26
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione

1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione (PubChem CID 67308910) has the molecular formula C13H9BrN2O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione
PubChem CID67308910
Molecular FormulaC13H9BrN2O2
Molecular Weight305.13 g/mol
Exact Mass303.98
IUPAC Name1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione
SMILESC#Cn1c(=O)ccn(Cc2cccc(Br)c2)c1=O
InChIInChI=1S/C13H9BrN2O2/c1-2-16-12(17)6-7-15(13(16)18)9-10-4-3-5-11(14)8-10/h1,3-8H,9H2
InChIKeyWXSZFLJEZGAARZ-UHFFFAOYSA-N
XLogP1.26
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione (CID 67308910) is 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione is C#Cn1c(=O)ccn(Cc2cccc(Br)c2)c1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione?
The InChIKey is WXSZFLJEZGAARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2/c1-2-16-12(17)6-7-15(13(16)18)9-10-4-3-5-11(14)8-10/h1,3-8H,9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione?
1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione has a molecular weight of 305.13 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 67308910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).