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

C11H14F3IN2O2 — CID 136890439

IUPAC4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H14F3IN2O2/c1-10(2,3)8-7(15)9(18)17-6(16-8)4-19-5-11(12,13)14/h4-5H2,1-3H3,(H,16,17,18)
InChIKeyXXSZAPKAMIGUTG-UHFFFAOYSA-N
MW390.14 g/mol
LogP2.75
Rot. Bonds3

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

4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890439) has the molecular formula C11H14F3IN2O2 and a molecular weight of 390.14 g/mol. Its IUPAC name is 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890439
Molecular FormulaC11H14F3IN2O2
Molecular Weight390.14 g/mol
Exact Mass390.01
IUPAC Name4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H14F3IN2O2/c1-10(2,3)8-7(15)9(18)17-6(16-8)4-19-5-11(12,13)14/h4-5H2,1-3H3,(H,16,17,18)
InChIKeyXXSZAPKAMIGUTG-UHFFFAOYSA-N
XLogP2.75
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 52.75
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

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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890408
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890439) is 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is XXSZAPKAMIGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3IN2O2/c1-10(2,3)8-7(15)9(18)17-6(16-8)4-19-5-11(12,13)14/h4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 390.14 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).