4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one

C10H12FN3O4 — CID 75309060

IUPAC4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
SMILESNc1ccn(C2OC3(CO)COC3C2F)c(=O)n1
InChIInChI=1S/C10H12FN3O4/c11-6-7-10(3-15,4-17-7)18-8(6)14-2-1-5(12)13-9(14)16/h1-2,6-8,15H,3-4H2,(H2,12,13,16)
InChIKeyOMDCCPKPEXOTMG-UHFFFAOYSA-N
MW257.22 g/mol
LogP-1.18
Rot. Bonds2

About 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one

4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one (PubChem CID 75309060) has the molecular formula C10H12FN3O4 and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
PubChem CID75309060
Molecular FormulaC10H12FN3O4
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
SMILESNc1ccn(C2OC3(CO)COC3C2F)c(=O)n1
InChIInChI=1S/C10H12FN3O4/c11-6-7-10(3-15,4-17-7)18-8(6)14-2-1-5(12)13-9(14)16/h1-2,6-8,15H,3-4H2,(H2,12,13,16)
InChIKeyOMDCCPKPEXOTMG-UHFFFAOYSA-N
XLogP-1.18
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(1S,3R,4R,5R)-1-ethyl-4-fluoro-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one;4-amino-1-[(1S,3R,4R,5R)-4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one;[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphanide;[[bis[bis(phosphanyl)phosphanyl]phosphanyl-phosphanidylphosphanyl]-phosphanylphosphanyl]phosphanide;1-[(1S,3R,4R,5R)-1-ethyl-4-fluoro-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 157116296
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
CID 141009241
4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one
CID 21345057
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole
CID 144985418
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one (CID 75309060) is 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one is Nc1ccn(C2OC3(CO)COC3C2F)c(=O)n1.
What is the InChIKey of 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one?
The InChIKey is OMDCCPKPEXOTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4/c11-6-7-10(3-15,4-17-7)18-8(6)14-2-1-5(12)13-9(14)16/h1-2,6-8,15H,3-4H2,(H2,12,13,16).
What are the key properties of 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one?
4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one has a molecular weight of 257.22 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 75309060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).