3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione

C12H11IN2O2 — CID 79785336

IUPAC3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H11IN2O2/c1-14-8-10(13)11(16)15(12(14)17)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMBSAUXVMMYGOET-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.20
Rot. Bonds2

About 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione

3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione (PubChem CID 79785336) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione
PubChem CID79785336
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Name3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H11IN2O2/c1-14-8-10(13)11(16)15(12(14)17)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMBSAUXVMMYGOET-UHFFFAOYSA-N
XLogP1.20
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.20
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-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 102974936
3-benzyl-4-hydroxy-1-methylimidazol-2-one
CID 54237295
3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 79785335
5-iodo-1-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidine-2,4-dione
CID 84594788
1,3-dibenzyl-5,6-dimethylpyrimidine-2,4-dione
CID 11975773
3-(2-ethoxyethyl)-5-iodo-1-methylpyrimidine-2,4-dione
CID 79784395
5-iodo-1-methyl-3-[(2R)-2-methylbutyl]pyrimidine-2,4-dione
CID 99781864
3-[(3-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 79787258
1-ethyl-5-iodo-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 79787256
3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione
CID 79787597
5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 58122458

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione (CID 79785336) is 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione is Cn1cc(I)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione?
The InChIKey is MBSAUXVMMYGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-14-8-10(13)11(16)15(12(14)17)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione?
3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione has a molecular weight of 342.14 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-iodo-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 79785336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).