3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

C10H8BrIN2O2 — CID 66343172

IUPAC3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ccc(Br)o1
InChIInChI=1S/C10H8BrIN2O2/c1-6-13-4-8(12)10(15)14(6)5-7-2-3-9(11)16-7/h2-4H,5H2,1H3
InChIKeyXXAMDBVIXUVLAK-UHFFFAOYSA-N
MW394.99 g/mol
LogP2.56
Rot. Bonds2

About 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66343172) has the molecular formula C10H8BrIN2O2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66343172
Molecular FormulaC10H8BrIN2O2
Molecular Weight394.99 g/mol
Exact Mass393.88
IUPAC Name3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ccc(Br)o1
InChIInChI=1S/C10H8BrIN2O2/c1-6-13-4-8(12)10(15)14(6)5-7-2-3-9(11)16-7/h2-4H,5H2,1H3
InChIKeyXXAMDBVIXUVLAK-UHFFFAOYSA-N
XLogP2.56
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66343172) is 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1ccc(Br)o1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is XXAMDBVIXUVLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrIN2O2/c1-6-13-4-8(12)10(15)14(6)5-7-2-3-9(11)16-7/h2-4H,5H2,1H3.
What are the key properties of 3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 394.99 g/mol, XLogP of 2.56, 2 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]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66343172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).