3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one

C13H10BrIN2O2 — CID 66340015

IUPAC3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)c2cccc(Br)c2)c(=O)c1I
InChIInChI=1S/C13H10BrIN2O2/c1-8-12(15)13(19)17(7-16-8)6-11(18)9-3-2-4-10(14)5-9/h2-5,7H,6H2,1H3
InChIKeyVOISAUUHRSUNEF-UHFFFAOYSA-N
MW433.04 g/mol
LogP2.80
Rot. Bonds3

About 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340015) has the molecular formula C13H10BrIN2O2 and a molecular weight of 433.04 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340015
Molecular FormulaC13H10BrIN2O2
Molecular Weight433.04 g/mol
Exact Mass431.90
IUPAC Name3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(=O)c2cccc(Br)c2)c(=O)c1I
InChIInChI=1S/C13H10BrIN2O2/c1-8-12(15)13(19)17(7-16-8)6-11(18)9-3-2-4-10(14)5-9/h2-5,7H,6H2,1H3
InChIKeyVOISAUUHRSUNEF-UHFFFAOYSA-N
XLogP2.80
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 52.80
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-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one (CID 66340015) is 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC(=O)c2cccc(Br)c2)c(=O)c1I.
What is the InChIKey of 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is VOISAUUHRSUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN2O2/c1-8-12(15)13(19)17(7-16-8)6-11(18)9-3-2-4-10(14)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 433.04 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).