4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C12H16F3IN2O2 — CID 136842457

IUPAC4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C12H16F3IN2O2/c1-11(2,3)9-8(16)10(19)18-7(17-9)4-5-20-6-12(13,14)15/h4-6H2,1-3H3,(H,17,18,19)
InChIKeyAFDBMWBXRATOQM-UHFFFAOYSA-N
MW404.17 g/mol
LogP2.79
Rot. Bonds4

About 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842457) has the molecular formula C12H16F3IN2O2 and a molecular weight of 404.17 g/mol. Its IUPAC name is 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842457
Molecular FormulaC12H16F3IN2O2
Molecular Weight404.17 g/mol
Exact Mass404.02
IUPAC Name4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C12H16F3IN2O2/c1-11(2,3)9-8(16)10(19)18-7(17-9)4-5-20-6-12(13,14)15/h4-6H2,1-3H3,(H,17,18,19)
InChIKeyAFDBMWBXRATOQM-UHFFFAOYSA-N
XLogP2.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 52.79
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
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
2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842424
4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842426
4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842427
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-pyrimidin-6-one
CID 136842428
2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842429
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842457) is 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CC(C)(C)c1nc(CCOCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is AFDBMWBXRATOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3IN2O2/c1-11(2,3)9-8(16)10(19)18-7(17-9)4-5-20-6-12(13,14)15/h4-6H2,1-3H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 404.17 g/mol, XLogP of 2.79, 4 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-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).