4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C12H15F4IN2O2 — CID 136890438

IUPAC4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I
InChIInChI=1S/C12H15F4IN2O2/c1-11(2,3)8-7(17)9(20)19-6(18-8)4-21-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyZOSZLSREYZLOIZ-UHFFFAOYSA-N
MW422.16 g/mol
LogP3.09
Rot. Bonds5

About 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890438) has the molecular formula C12H15F4IN2O2 and a molecular weight of 422.16 g/mol. Its IUPAC name is 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890438
Molecular FormulaC12H15F4IN2O2
Molecular Weight422.16 g/mol
Exact Mass422.01
IUPAC Name4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I
InChIInChI=1S/C12H15F4IN2O2/c1-11(2,3)8-7(17)9(20)19-6(18-8)4-21-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyZOSZLSREYZLOIZ-UHFFFAOYSA-N
XLogP3.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-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
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890438) is 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I.
What is the InChIKey of 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is ZOSZLSREYZLOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4IN2O2/c1-11(2,3)8-7(17)9(20)19-6(18-8)4-21-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 422.16 g/mol, XLogP of 3.09, 5 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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).