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

C16H16F2N2O3 — CID 66739544

IUPAC5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1[C@H]1C[C@H](COCc2ccccc2)[C@H]1F
InChIInChI=1S/C16H16F2N2O3/c17-12-7-19-16(22)20(15(12)21)13-6-11(14(13)18)9-23-8-10-4-2-1-3-5-10/h1-5,7,11,13-14H,6,8-9H2,(H,19,22)/t11-,13+,14-/m1/s1
InChIKeyAQFLSUOWSKFYRO-KWCYVHTRSA-N
MW322.31 g/mol
LogP1.79
Rot. Bonds5

About 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione

5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione (PubChem CID 66739544) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione
PubChem CID66739544
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1[C@H]1C[C@H](COCc2ccccc2)[C@H]1F
InChIInChI=1S/C16H16F2N2O3/c17-12-7-19-16(22)20(15(12)21)13-6-11(14(13)18)9-23-8-10-4-2-1-3-5-10/h1-5,7,11,13-14H,6,8-9H2,(H,19,22)/t11-,13+,14-/m1/s1
InChIKeyAQFLSUOWSKFYRO-KWCYVHTRSA-N
XLogP1.79
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-fluoro-3-(phenylmethoxymethyl)-1H-pyrimidine-2,4-dione
CID 139330532
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
N-benzyl-2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-amine
CID 57425834
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(1R,8S)-1-(phenylmethoxymethyl)-1,2,7,8-tetrahydropyrrolizin-3-one
CID 53356469
potassium trifluoro-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]boranuide
CID 135036909
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(3R)-3-(phenylmethoxymethyl)piperazine-2,5-dione
CID 69212263
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione (CID 66739544) is 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(F)c(=O)n1[C@H]1C[C@H](COCc2ccccc2)[C@H]1F.
What is the InChIKey of 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione?
The InChIKey is AQFLSUOWSKFYRO-KWCYVHTRSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c17-12-7-19-16(22)20(15(12)21)13-6-11(14(13)18)9-23-8-10-4-2-1-3-5-10/h1-5,7,11,13-14H,6,8-9H2,(H,19,22)/t11-,13+,14-/m1/s1.
What are the key properties of 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione?
5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione has a molecular weight of 322.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(1S,2R,3R)-2-fluoro-3-(phenylmethoxymethyl)cyclobutyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66739544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).