5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C11H13F4IN2O2 — CID 136890446

IUPAC5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H13F4IN2O2/c1-5(2)8-7(16)9(19)18-6(17-8)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyARPNZBJUVLKHFF-UHFFFAOYSA-N
MW408.13 g/mol
LogP2.91
Rot. Bonds6

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

5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890446) has the molecular formula C11H13F4IN2O2 and a molecular weight of 408.13 g/mol. Its IUPAC name is 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890446
Molecular FormulaC11H13F4IN2O2
Molecular Weight408.13 g/mol
Exact Mass408.00
IUPAC Name5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H13F4IN2O2/c1-5(2)8-7(16)9(19)18-6(17-8)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyARPNZBJUVLKHFF-UHFFFAOYSA-N
XLogP2.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 52.91
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 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890446) is 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is ARPNZBJUVLKHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4IN2O2/c1-5(2)8-7(16)9(19)18-6(17-8)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 408.13 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).