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

C11H17F2N3O2 — CID 136842418

IUPAC4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(N)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C11H17F2N3O2/c1-2-3-7-10(14)15-9(16-11(7)17)4-5-18-6-8(12)13/h8H,2-6H2,1H3,(H3,14,15,16,17)
InChIKeyJWWBALFUIJKIMX-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.13
Rot. Bonds7

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

4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one (PubChem CID 136842418) 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-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one
PubChem CID136842418
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(N)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C11H17F2N3O2/c1-2-3-7-10(14)15-9(16-11(7)17)4-5-18-6-8(12)13/h8H,2-6H2,1H3,(H3,14,15,16,17)
InChIKeyJWWBALFUIJKIMX-UHFFFAOYSA-N
XLogP1.13
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.13
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-hydroxy-5-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 63612957
4-hydroxy-5-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79954409
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-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
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 113780657
4-amino-5-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136077669
4-amino-5-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288769

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one (CID 136842418) is 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one is CCCc1c(N)nc(CCOCC(F)F)[nH]c1=O.
What is the InChIKey of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one?
The InChIKey is JWWBALFUIJKIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-2-3-7-10(14)15-9(16-11(7)17)4-5-18-6-8(12)13/h8H,2-6H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one?
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1H-pyrimidin-6-one has a molecular weight of 261.27 g/mol, XLogP of 1.13, 7 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-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).