1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione

C9H11FN2O3 — CID 66739562

IUPAC1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](CO)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C9H11FN2O3/c10-8-5(4-13)3-6(8)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8-/m1/s1
InChIKeyXNFKTWQATFADOG-GKROBHDKSA-N
MW214.20 g/mol
LogP-0.57
Rot. Bonds2

About 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione

1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione (PubChem CID 66739562) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
PubChem CID66739562
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](CO)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C9H11FN2O3/c10-8-5(4-13)3-6(8)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8-/m1/s1
InChIKeyXNFKTWQATFADOG-GKROBHDKSA-N
XLogP-0.57
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 67751450
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(1S,4R)-2-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
CID 5278750
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
1-[(2R,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159487979
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10989600
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10612740

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione (CID 66739562) is 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](CO)[C@H]2F)c(=O)[nH]1.
What is the InChIKey of 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The InChIKey is XNFKTWQATFADOG-GKROBHDKSA-N. The full InChI is InChI=1S/C9H11FN2O3/c10-8-5(4-13)3-6(8)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8-/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione?
1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione has a molecular weight of 214.20 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 66739562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).