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

C11H14F4N2O3 — CID 103473473

IUPAC4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C11H14F4N2O3/c1-5(2)7-8(18)16-6(17-9(7)19)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyCIECZRGLSQGBBC-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.02
Rot. Bonds6

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

4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 103473473) has the molecular formula C11H14F4N2O3 and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID103473473
Molecular FormulaC11H14F4N2O3
Molecular Weight298.24 g/mol
Exact Mass298.09
IUPAC Name4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C11H14F4N2O3/c1-5(2)7-8(18)16-6(17-9(7)19)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyCIECZRGLSQGBBC-UHFFFAOYSA-N
XLogP2.02
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 63613631
4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79954585
5-ethyl-4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146610
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 103146612
4-hydroxy-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146613
4-hydroxy-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473469
5-ethyl-4-hydroxy-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473470
4-hydroxy-5-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473471
4-hydroxy-5-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473472
2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 113780656
4-hydroxy-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819702
5-ethyl-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 113819703

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 103473473) is 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)c1c(O)nc(COCC(F)(F)C(F)F)[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is CIECZRGLSQGBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O3/c1-5(2)7-8(18)16-6(17-9(7)19)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 298.24 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103473473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).