4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one

C8H11F2N3O3 — CID 15659075

IUPAC4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one
SMILESNc1ccn(C(OCCO)C(F)F)c(=O)n1
InChIInChI=1S/C8H11F2N3O3/c9-6(10)7(16-4-3-14)13-2-1-5(11)12-8(13)15/h1-2,6-7,14H,3-4H2,(H2,11,12,15)
InChIKeyKTXFRGQZSOUTDG-UHFFFAOYSA-N
MW235.19 g/mol
LogP-0.40
Rot. Bonds5

About 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one

4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one (PubChem CID 15659075) has the molecular formula C8H11F2N3O3 and a molecular weight of 235.19 g/mol. Its IUPAC name is 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one
PubChem CID15659075
Molecular FormulaC8H11F2N3O3
Molecular Weight235.19 g/mol
Exact Mass235.08
IUPAC Name4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one
SMILESNc1ccn(C(OCCO)C(F)F)c(=O)n1
InChIInChI=1S/C8H11F2N3O3/c9-6(10)7(16-4-3-14)13-2-1-5(11)12-8(13)15/h1-2,6-7,14H,3-4H2,(H2,11,12,15)
InChIKeyKTXFRGQZSOUTDG-UHFFFAOYSA-N
XLogP-0.40
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]pyrimidin-2-one
CID 467472
4-amino-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]pyrimidin-2-one
CID 482104
1-((2-Hydroxyethoxy)methyl)cytosine
CID 512647
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]pyrimidin-2-one
CID 478453
4-amino-1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]pyrimidin-2-one
CID 9921210
4-Amino-1-[2,2,2-trifluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one
CID 15659077
4-Amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one
CID 67680583
4-amino-1-[(1R)-2,2-difluoro-3-hydroxy-1-(1-hydroxypropan-2-yloxy)propyl]pyrimidin-2-one
CID 68163763
4-amino-1-[1-[(2R)-4,4-difluoro-1,3-dihydroxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 69025549
4-amino-1-[[(2R)-4,4-difluoro-1,3-dihydroxybutan-2-yl]oxymethyl]pyrimidin-2-one
CID 70852603
4-amino-1-[(1R)-1-[(4S)-2,4-dihydroxypentan-3-yl]oxy-2-fluoroethyl]pyrimidin-2-one
CID 70854217
4-amino-1-[1-[(2R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 70918307

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one (CID 15659075) is 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one is Nc1ccn(C(OCCO)C(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one?
The InChIKey is KTXFRGQZSOUTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O3/c9-6(10)7(16-4-3-14)13-2-1-5(11)12-8(13)15/h1-2,6-7,14H,3-4H2,(H2,11,12,15).
What are the key properties of 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one?
4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one has a molecular weight of 235.19 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2,2-difluoro-1-(2-hydroxyethoxy)ethyl]pyrimidin-2-one is sourced from PubChem (CID 15659075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).