2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one

C11H15F2IN2O2 — CID 137012989

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H15F2IN2O2/c1-2-3-7-10(14)11(17)16-9(15-7)4-5-18-6-8(12)13/h8H,2-6H2,1H3,(H,15,16,17)
InChIKeyLBOQZSAKYFBISQ-UHFFFAOYSA-N
MW372.15 g/mol
LogP2.15
Rot. Bonds7

About 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one

2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one (PubChem CID 137012989) has the molecular formula C11H15F2IN2O2 and a molecular weight of 372.15 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one
PubChem CID137012989
Molecular FormulaC11H15F2IN2O2
Molecular Weight372.15 g/mol
Exact Mass372.01
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H15F2IN2O2/c1-2-3-7-10(14)11(17)16-9(15-7)4-5-18-6-8(12)13/h8H,2-6H2,1H3,(H,15,16,17)
InChIKeyLBOQZSAKYFBISQ-UHFFFAOYSA-N
XLogP2.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one (CID 137012989) is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one is CCCc1nc(CCOCC(F)F)[nH]c(=O)c1I.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one?
The InChIKey is LBOQZSAKYFBISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2IN2O2/c1-2-3-7-10(14)11(17)16-9(15-7)4-5-18-6-8(12)13/h8H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one has a molecular weight of 372.15 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137012989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).