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

C11H15F2IN2O2 — CID 136842462

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H15F2IN2O2/c1-6(2)10-9(14)11(17)16-8(15-10)3-4-18-5-7(12)13/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyGYTDXQSUJIBLKR-UHFFFAOYSA-N
MW372.15 g/mol
LogP2.32
Rot. Bonds6

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

2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136842462) 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-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136842462
Molecular FormulaC11H15F2IN2O2
Molecular Weight372.15 g/mol
Exact Mass372.01
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H15F2IN2O2/c1-6(2)10-9(14)11(17)16-8(15-10)3-4-18-5-7(12)13/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyGYTDXQSUJIBLKR-UHFFFAOYSA-N
XLogP2.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 52.32
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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Related Compounds

4-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225698
4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225993
5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136226037
5-iodo-4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256393
4-cyclopropyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256827
5-iodo-4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288747
4-tert-butyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288751
4-ethyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288754
5-iodo-4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288758
4-cyclopropyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288774
5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298534
5-iodo-4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136298697

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one (CID 136842462) is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(CCOCC(F)F)[nH]c(=O)c1I.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is GYTDXQSUJIBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2IN2O2/c1-6(2)10-9(14)11(17)16-8(15-10)3-4-18-5-7(12)13/h6-7H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 372.15 g/mol, XLogP of 2.32, 6 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).