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

C12H9ClFIN2O2 — CID 102974936

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C12H9ClFIN2O2/c1-16-6-10(15)11(18)17(12(16)19)5-7-2-3-9(14)8(13)4-7/h2-4,6H,5H2,1H3
InChIKeyPZWYDGUCPIZMIR-UHFFFAOYSA-N
MW394.57 g/mol
LogP1.99
Rot. Bonds2

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

3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione (PubChem CID 102974936) has the molecular formula C12H9ClFIN2O2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
PubChem CID102974936
Molecular FormulaC12H9ClFIN2O2
Molecular Weight394.57 g/mol
Exact Mass393.94
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C12H9ClFIN2O2/c1-16-6-10(15)11(18)17(12(16)19)5-7-2-3-9(14)8(13)4-7/h2-4,6H,5H2,1H3
InChIKeyPZWYDGUCPIZMIR-UHFFFAOYSA-N
XLogP1.99
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 79785714
3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 79785335
5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 58122458
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877
3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 114862486
3-[(3-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 79787258
2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
CID 103042234
(3S,6S)-1-[(3-chloro-4-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
CID 165425030
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one
CID 165416230
3-[(4-chlorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 60697647
3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione
CID 79787597
5-amino-3-[(2-chloro-5-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 102616051

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione (CID 102974936) is 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione is Cn1cc(I)c(=O)n(Cc2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The InChIKey is PZWYDGUCPIZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFIN2O2/c1-16-6-10(15)11(18)17(12(16)19)5-7-2-3-9(14)8(13)4-7/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione?
3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione has a molecular weight of 394.57 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102974936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).