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

C8H9F2IN2O3 — CID 103146621

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(O)c1I
InChIInChI=1S/C8H9F2IN2O3/c9-4(10)3-16-2-1-5-12-7(14)6(11)8(15)13-5/h4H,1-3H2,(H2,12,13,14,15)
InChIKeyWZMLDAMWZDNROU-UHFFFAOYSA-N
MW346.07 g/mol
LogP0.90
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 103146621) has the molecular formula C8H9F2IN2O3 and a molecular weight of 346.07 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
PubChem CID103146621
Molecular FormulaC8H9F2IN2O3
Molecular Weight346.07 g/mol
Exact Mass345.96
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(O)c1I
InChIInChI=1S/C8H9F2IN2O3/c9-4(10)3-16-2-1-5-12-7(14)6(11)8(15)13-5/h4H,1-3H2,(H2,12,13,14,15)
InChIKeyWZMLDAMWZDNROU-UHFFFAOYSA-N
XLogP0.90
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.07
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 66285575
4-hydroxy-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79954887
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 103146606
4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146607
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 103146608
4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146609
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 103146619
5-bromo-4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146620
4-hydroxy-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146622
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 103146646
5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146647
4-hydroxy-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473479

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 103146621) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)F)nc(O)c1I.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WZMLDAMWZDNROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2IN2O3/c9-4(10)3-16-2-1-5-12-7(14)6(11)8(15)13-5/h4H,1-3H2,(H2,12,13,14,15).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 346.07 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 103146621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).