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

C11H15F4N3O2 — CID 136890400

IUPAC4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1c(N)nc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C11H15F4N3O2/c1-5(2)7-8(16)17-6(18-9(7)19)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H3,16,17,18,19)
InChIKeyHTRCGLJCOVLFLQ-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.89
Rot. Bonds6

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

4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890400) has the molecular formula C11H15F4N3O2 and a molecular weight of 297.25 g/mol. Its IUPAC name is 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890400
Molecular FormulaC11H15F4N3O2
Molecular Weight297.25 g/mol
Exact Mass297.11
IUPAC Name4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1c(N)nc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C11H15F4N3O2/c1-5(2)7-8(16)17-6(18-9(7)19)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H3,16,17,18,19)
InChIKeyHTRCGLJCOVLFLQ-UHFFFAOYSA-N
XLogP1.89
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.89
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

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
4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473473
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
4-hydroxy-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 113819704
4-amino-5-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842416
4-amino-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842419

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890400) is 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)c1c(N)nc(COCC(F)(F)C(F)F)[nH]c1=O.
What is the InChIKey of 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is HTRCGLJCOVLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F4N3O2/c1-5(2)7-8(16)17-6(18-9(7)19)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 297.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).