3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one

C11H10BrClN2O2 — CID 114584243

IUPAC3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc(Br)o1
InChIInChI=1S/C11H10BrClN2O2/c1-2-10-14-9(13)5-11(16)15(10)6-7-3-4-8(12)17-7/h3-5H,2,6H2,1H3
InChIKeyOLZYHKLGQLGXBE-UHFFFAOYSA-N
MW317.57 g/mol
LogP2.86
Rot. Bonds3

About 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one

3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one (PubChem CID 114584243) has the molecular formula C11H10BrClN2O2 and a molecular weight of 317.57 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one
PubChem CID114584243
Molecular FormulaC11H10BrClN2O2
Molecular Weight317.57 g/mol
Exact Mass315.96
IUPAC Name3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc(Br)o1
InChIInChI=1S/C11H10BrClN2O2/c1-2-10-14-9(13)5-11(16)15(10)6-7-3-4-8(12)17-7/h3-5H,2,6H2,1H3
InChIKeyOLZYHKLGQLGXBE-UHFFFAOYSA-N
XLogP2.86
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one (CID 114584243) is 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one is CCc1nc(Cl)cc(=O)n1Cc1ccc(Br)o1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one?
The InChIKey is OLZYHKLGQLGXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O2/c1-2-10-14-9(13)5-11(16)15(10)6-7-3-4-8(12)17-7/h3-5H,2,6H2,1H3.
What are the key properties of 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one?
3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one has a molecular weight of 317.57 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one is sourced from PubChem (CID 114584243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).