4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C9H10F3IN2O2 — CID 136890443

IUPAC4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C9H10F3IN2O2/c1-2-5-7(13)8(16)15-6(14-5)3-17-4-9(10,11)12/h2-4H2,1H3,(H,14,15,16)
InChIKeyVLYYFPWXARTJDV-UHFFFAOYSA-N
MW362.09 g/mol
LogP2.02
Rot. Bonds4

About 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890443) has the molecular formula C9H10F3IN2O2 and a molecular weight of 362.09 g/mol. Its IUPAC name is 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890443
Molecular FormulaC9H10F3IN2O2
Molecular Weight362.09 g/mol
Exact Mass361.97
IUPAC Name4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C9H10F3IN2O2/c1-2-5-7(13)8(16)15-6(14-5)3-17-4-9(10,11)12/h2-4H2,1H3,(H,14,15,16)
InChIKeyVLYYFPWXARTJDV-UHFFFAOYSA-N
XLogP2.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxymethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228748
5-fluoro-4-methyl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 136228867
5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842453
4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136842456
4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842457
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136842459
4-ethyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842460
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842462
5-iodo-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842463
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890443) is 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CCc1nc(COCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is VLYYFPWXARTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O2/c1-2-5-7(13)8(16)15-6(14-5)3-17-4-9(10,11)12/h2-4H2,1H3,(H,14,15,16).
What are the key properties of 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 362.09 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).