3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione

C13H12BrIN2O2 — CID 79787597

IUPAC3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione
SMILESCCn1cc(I)c(=O)n(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H12BrIN2O2/c1-2-16-8-11(15)12(18)17(13(16)19)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyMIOUGKAYIJTAGS-UHFFFAOYSA-N
MW435.06 g/mol
LogP2.45
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione

3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione (PubChem CID 79787597) has the molecular formula C13H12BrIN2O2 and a molecular weight of 435.06 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione
PubChem CID79787597
Molecular FormulaC13H12BrIN2O2
Molecular Weight435.06 g/mol
Exact Mass433.91
IUPAC Name3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione
SMILESCCn1cc(I)c(=O)n(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H12BrIN2O2/c1-2-16-8-11(15)12(18)17(13(16)19)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyMIOUGKAYIJTAGS-UHFFFAOYSA-N
XLogP2.45
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.06
LogP ≤ 52.45
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-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione (CID 79787597) is 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione is CCn1cc(I)c(=O)n(Cc2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione?
The InChIKey is MIOUGKAYIJTAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O2/c1-2-16-8-11(15)12(18)17(13(16)19)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione?
3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione has a molecular weight of 435.06 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 79787597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).