1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione

C13H13BrN2O2 — CID 66328937

IUPAC1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2cccc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13BrN2O2/c1-2-10-8-16(13(18)15-12(10)17)7-9-4-3-5-11(14)6-9/h3-6,8H,2,7H2,1H3,(H,15,17,18)
InChIKeyVFOIIQBOEVWFED-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.91
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione

1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione (PubChem CID 66328937) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione
PubChem CID66328937
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2cccc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13BrN2O2/c1-2-10-8-16(13(18)15-12(10)17)7-9-4-3-5-11(14)6-9/h3-6,8H,2,7H2,1H3,(H,15,17,18)
InChIKeyVFOIIQBOEVWFED-UHFFFAOYSA-N
XLogP1.91
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione (CID 66328937) is 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione is CCc1cn(Cc2cccc(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is VFOIIQBOEVWFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-10-8-16(13(18)15-12(10)17)7-9-4-3-5-11(14)6-9/h3-6,8H,2,7H2,1H3,(H,15,17,18).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 309.16 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 66328937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).