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

C12H12BrN3O2 — CID 113455683

IUPAC3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2ccc(Br)cn2)c1=O
InChIInChI=1S/C12H12BrN3O2/c1-2-15-6-5-11(17)16(12(15)18)8-10-4-3-9(13)7-14-10/h3-7H,2,8H2,1H3
InChIKeyQYNNMPHAIHWJSJ-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.24
Rot. Bonds3

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

3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione (PubChem CID 113455683) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione
PubChem CID113455683
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2ccc(Br)cn2)c1=O
InChIInChI=1S/C12H12BrN3O2/c1-2-15-6-5-11(17)16(12(15)18)8-10-4-3-9(13)7-14-10/h3-7H,2,8H2,1H3
InChIKeyQYNNMPHAIHWJSJ-UHFFFAOYSA-N
XLogP1.24
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione (CID 113455683) is 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione is CCn1ccc(=O)n(Cc2ccc(Br)cn2)c1=O.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione?
The InChIKey is QYNNMPHAIHWJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-15-6-5-11(17)16(12(15)18)8-10-4-3-9(13)7-14-10/h3-7H,2,8H2,1H3.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione?
3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione has a molecular weight of 310.15 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 113455683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).