1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione

C24H25FN2O4 — CID 67921054

IUPAC1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2(COCc3ccccc3)C(F)CC2COCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H25FN2O4/c25-21-13-20(16-30-14-18-7-3-1-4-8-18)24(21,27-12-11-22(28)26-23(27)29)17-31-15-19-9-5-2-6-10-19/h1-12,20-21H,13-17H2,(H,26,28,29)
InChIKeyUWDQAICALBXJQW-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.02
Rot. Bonds9

About 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione

1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione (PubChem CID 67921054) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione
PubChem CID67921054
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2(COCc3ccccc3)C(F)CC2COCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H25FN2O4/c25-21-13-20(16-30-14-18-7-3-1-4-8-18)24(21,27-12-11-22(28)26-23(27)29)17-31-15-19-9-5-2-6-10-19/h1-12,20-21H,13-17H2,(H,26,28,29)
InChIKeyUWDQAICALBXJQW-UHFFFAOYSA-N
XLogP3.02
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
1-[5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123486478
[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate
CID 11082688
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
methyl 5-(2,4-dioxopyrimidin-1-yl)-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 59278885
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294339
1-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67439872
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
3,3-difluoro-4-(phenylmethoxymethyl)piperidin-2-one
CID 46176677
1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 167036461

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione (CID 67921054) is 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione is O=c1ccn(C2(COCc3ccccc3)C(F)CC2COCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione?
The InChIKey is UWDQAICALBXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c25-21-13-20(16-30-14-18-7-3-1-4-8-18)24(21,27-12-11-22(28)26-23(27)29)17-31-15-19-9-5-2-6-10-19/h1-12,20-21H,13-17H2,(H,26,28,29).
What are the key properties of 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione?
1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione has a molecular weight of 424.47 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-1,4-bis(phenylmethoxymethyl)cyclobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67921054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).