4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one

C11H17F2N3O2 — CID 137012979

IUPAC4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(N)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C11H17F2N3O2/c1-6(2)9-10(14)15-8(16-11(9)17)3-4-18-5-7(12)13/h6-7H,3-5H2,1-2H3,(H3,14,15,16,17)
InChIKeySCTXSZGHSUDLEE-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.30
Rot. Bonds6

About 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one

4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 137012979) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID137012979
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(N)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C11H17F2N3O2/c1-6(2)9-10(14)15-8(16-11(9)17)3-4-18-5-7(12)13/h6-7H,3-5H2,1-2H3,(H3,14,15,16,17)
InChIKeySCTXSZGHSUDLEE-UHFFFAOYSA-N
XLogP1.30
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[ethoxy(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-ethyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 13933739
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
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 103146608
4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146609
5-ethyl-4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146610
4-hydroxy-5-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146611
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-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473473
2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 113780656
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 113780657

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one (CID 137012979) is 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(N)nc(CCOCC(F)F)[nH]c1=O.
What is the InChIKey of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is SCTXSZGHSUDLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-6(2)9-10(14)15-8(16-11(9)17)3-4-18-5-7(12)13/h6-7H,3-5H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one?
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 261.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137012979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).