1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

C44H41ClFN3O5 — CID 175677943

IUPAC1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@](CF)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3Cl)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H41ClFN3O5/c1-51-37-24-22-36(23-25-37)44(34-18-10-4-11-19-34,35-20-12-5-13-21-35)48-38-26-27-49(42(50)47-38)41-39(45)40(53-29-33-16-8-3-9-17-33)43(30-46,54-41)31-52-28-32-14-6-2-7-15-32/h2-27,39-41H,28-31H2,1H3,(H,47,48,50)/t39-,40+,41-,43-/m1/s1
InChIKeyCBZIIOWUZWMNHY-ATOWIZEMSA-N
MW746.28 g/mol
LogP8.30
Rot. Bonds15

About 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (PubChem CID 175677943) has the molecular formula C44H41ClFN3O5 and a molecular weight of 746.28 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
PubChem CID175677943
Molecular FormulaC44H41ClFN3O5
Molecular Weight746.28 g/mol
Exact Mass745.27
IUPAC Name1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@](CF)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3Cl)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H41ClFN3O5/c1-51-37-24-22-36(23-25-37)44(34-18-10-4-11-19-34,35-20-12-5-13-21-35)48-38-26-27-49(42(50)47-38)41-39(45)40(53-29-33-16-8-3-9-17-33)43(30-46,54-41)31-52-28-32-14-6-2-7-15-32/h2-27,39-41H,28-31H2,1H3,(H,47,48,50)/t39-,40+,41-,43-/m1/s1
InChIKeyCBZIIOWUZWMNHY-ATOWIZEMSA-N
XLogP8.30
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.28
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 175677956
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
CID 134359679
6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine
CID 175677939
(2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 140960207
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59335608
(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde
CID 87159478
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 157338814
1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 175677961
1-[(4R,5R)-3,3-difluoro-5-[(1R)-1-hydroxyethyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59503986

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (CID 175677943) is 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is COc1ccc(C(Nc2ccn([C@@H]3O[C@](CF)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3Cl)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The InChIKey is CBZIIOWUZWMNHY-ATOWIZEMSA-N. The full InChI is InChI=1S/C44H41ClFN3O5/c1-51-37-24-22-36(23-25-37)44(34-18-10-4-11-19-34,35-20-12-5-13-21-35)48-38-26-27-49(42(50)47-38)41-39(45)40(53-29-33-16-8-3-9-17-33)43(30-46,54-41)31-52-28-32-14-6-2-7-15-32/h2-27,39-41H,28-31H2,1H3,(H,47,48,50)/t39-,40+,41-,43-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one has a molecular weight of 746.28 g/mol, XLogP of 8.30, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is sourced from PubChem (CID 175677943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).