3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one

C9H6BrIN2OS — CID 66309057

IUPAC3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1ccc(Br)s1
InChIInChI=1S/C9H6BrIN2OS/c10-8-2-1-6(15-8)4-13-5-12-3-7(11)9(13)14/h1-3,5H,4H2
InChIKeyIGLWRYPGIYURKG-UHFFFAOYSA-N
MW397.04 g/mol
LogP2.72
Rot. Bonds2

About 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one

3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66309057) has the molecular formula C9H6BrIN2OS and a molecular weight of 397.04 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID66309057
Molecular FormulaC9H6BrIN2OS
Molecular Weight397.04 g/mol
Exact Mass395.84
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1ccc(Br)s1
InChIInChI=1S/C9H6BrIN2OS/c10-8-2-1-6(15-8)4-13-5-12-3-7(11)9(13)14/h1-3,5H,4H2
InChIKeyIGLWRYPGIYURKG-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.04
LogP ≤ 52.72
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-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one (CID 66309057) is 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1Cc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is IGLWRYPGIYURKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIN2OS/c10-8-2-1-6(15-8)4-13-5-12-3-7(11)9(13)14/h1-3,5H,4H2.
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 397.04 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).