3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione

C12H9F2IN2O2 — CID 79785335

IUPAC3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C12H9F2IN2O2/c1-16-6-10(15)11(18)17(12(16)19)5-7-2-3-8(13)4-9(7)14/h2-4,6H,5H2,1H3
InChIKeyUXDWLCJDBYEPEA-UHFFFAOYSA-N
MW378.12 g/mol
LogP1.48
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione

3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione (PubChem CID 79785335) has the molecular formula C12H9F2IN2O2 and a molecular weight of 378.12 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
PubChem CID79785335
Molecular FormulaC12H9F2IN2O2
Molecular Weight378.12 g/mol
Exact Mass377.97
IUPAC Name3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C12H9F2IN2O2/c1-16-6-10(15)11(18)17(12(16)19)5-7-2-3-8(13)4-9(7)14/h2-4,6H,5H2,1H3
InChIKeyUXDWLCJDBYEPEA-UHFFFAOYSA-N
XLogP1.48
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.12
LogP ≤ 51.48
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-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione (CID 79785335) is 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione is Cn1cc(I)c(=O)n(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The InChIKey is UXDWLCJDBYEPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2IN2O2/c1-16-6-10(15)11(18)17(12(16)19)5-7-2-3-8(13)4-9(7)14/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione has a molecular weight of 378.12 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 79785335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).