2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one

C11H7F2IN2O — CID 66314507

IUPAC2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cc(F)cc(F)c2)ncc1I
InChIInChI=1S/C11H7F2IN2O/c12-7-1-6(2-8(13)4-7)3-10-15-5-9(14)11(17)16-10/h1-2,4-5H,3H2,(H,15,16,17)
InChIKeyKKRWFEHKEZBRPL-UHFFFAOYSA-N
MW348.09 g/mol
LogP2.24
Rot. Bonds2

About 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one

2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 66314507) has the molecular formula C11H7F2IN2O and a molecular weight of 348.09 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one
PubChem CID66314507
Molecular FormulaC11H7F2IN2O
Molecular Weight348.09 g/mol
Exact Mass347.96
IUPAC Name2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cc(F)cc(F)c2)ncc1I
InChIInChI=1S/C11H7F2IN2O/c12-7-1-6(2-8(13)4-7)3-10-15-5-9(14)11(17)16-10/h1-2,4-5H,3H2,(H,15,16,17)
InChIKeyKKRWFEHKEZBRPL-UHFFFAOYSA-N
XLogP2.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.09
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one (CID 66314507) is 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(Cc2cc(F)cc(F)c2)ncc1I.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KKRWFEHKEZBRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2IN2O/c12-7-1-6(2-8(13)4-7)3-10-15-5-9(14)11(17)16-10/h1-2,4-5H,3H2,(H,15,16,17).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one?
2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 348.09 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66314507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).