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

C8H11F2N3O2 — CID 136842413

IUPAC4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C8H11F2N3O2/c9-5(10)4-15-2-1-7-12-6(11)3-8(14)13-7/h3,5H,1-2,4H2,(H3,11,12,13,14)
InChIKeyXDTNLXMYDWULTF-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.18
Rot. Bonds5

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

4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842413) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842413
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C8H11F2N3O2/c9-5(10)4-15-2-1-7-12-6(11)3-8(14)13-7/h3,5H,1-2,4H2,(H3,11,12,13,14)
InChIKeyXDTNLXMYDWULTF-UHFFFAOYSA-N
XLogP0.18
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.18
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

2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one
CID 14801498
4-(2,2-difluoropropoxy)-2-methyl-1H-pyrimidin-6-one
CID 157879767
2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146592
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 103146606
4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146607
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 103146621
4-hydroxy-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146622
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 103146646
5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146647
2-methyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240403
2-ethyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240404

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842413) is 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is XDTNLXMYDWULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c9-5(10)4-15-2-1-7-12-6(11)3-8(14)13-7/h3,5H,1-2,4H2,(H3,11,12,13,14).
What are the key properties of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 219.19 g/mol, XLogP of 0.18, 5 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).