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

C11H11F4IN2O2 — CID 136890453

IUPAC4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc(C2CC2)c1I
InChIInChI=1S/C11H11F4IN2O2/c12-10(13)11(14,15)4-20-3-6-17-8(5-1-2-5)7(16)9(19)18-6/h5,10H,1-4H2,(H,17,18,19)
InChIKeyKJKGMAJKPWLWFK-UHFFFAOYSA-N
MW406.12 g/mol
LogP2.67
Rot. Bonds6

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

4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890453) has the molecular formula C11H11F4IN2O2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890453
Molecular FormulaC11H11F4IN2O2
Molecular Weight406.12 g/mol
Exact Mass405.98
IUPAC Name4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc(C2CC2)c1I
InChIInChI=1S/C11H11F4IN2O2/c12-10(13)11(14,15)4-20-3-6-17-8(5-1-2-5)7(16)9(19)18-6/h5,10H,1-4H2,(H,17,18,19)
InChIKeyKJKGMAJKPWLWFK-UHFFFAOYSA-N
XLogP2.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 52.67
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-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136842469
4-cyclopropyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842470
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
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
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890422
5-iodo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890434
5-iodo-4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890435
4-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890438
4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890439
4-ethyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890442
4-ethyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890443

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890453) is 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)C(F)F)nc(C2CC2)c1I.
What is the InChIKey of 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is KJKGMAJKPWLWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4IN2O2/c12-10(13)11(14,15)4-20-3-6-17-8(5-1-2-5)7(16)9(19)18-6/h5,10H,1-4H2,(H,17,18,19).
What are the key properties of 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 406.12 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).