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

C50H45F2N3O6 — CID 59503986

IUPAC1-[(4R,5R)-3,3-difluoro-5-[(1R)-1-hydroxyethyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn(C3O[C@H]([C@@H](C)O)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)C3(F)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H45F2N3O6/c1-34(56)44-45(61-49(38-20-12-6-13-21-38,39-22-14-7-15-23-39)40-26-30-42(59-3)31-27-40)50(51,52)46(60-44)55-33-32-43(53-47(55)57)54-48(35-16-8-4-9-17-35,36-18-10-5-11-19-36)37-24-28-41(58-2)29-25-37/h4-34,44-46,56H,1-3H3,(H,53,54,57)/t34-,44-,45-,46?/m1/s1
InChIKeyDAMPGLMGVOCVTB-MBNJXJPESA-N
MW821.92 g/mol
LogP8.96
Rot. Bonds14

About 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

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 (PubChem CID 59503986) has the molecular formula C50H45F2N3O6 and a molecular weight of 821.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4R,5R)-3,3-difluoro-5-[(1R)-1-hydroxyethyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
PubChem CID59503986
Molecular FormulaC50H45F2N3O6
Molecular Weight821.92 g/mol
Exact Mass821.33
IUPAC Name1-[(4R,5R)-3,3-difluoro-5-[(1R)-1-hydroxyethyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn(C3O[C@H]([C@@H](C)O)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)C3(F)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H45F2N3O6/c1-34(56)44-45(61-49(38-20-12-6-13-21-38,39-22-14-7-15-23-39)40-26-30-42(59-3)31-27-40)50(51,52)46(60-44)55-33-32-43(53-47(55)57)54-48(35-16-8-4-9-17-35,36-18-10-5-11-19-36)37-24-28-41(58-2)29-25-37/h4-34,44-46,56H,1-3H3,(H,53,54,57)/t34-,44-,45-,46?/m1/s1
InChIKeyDAMPGLMGVOCVTB-MBNJXJPESA-N
XLogP8.96
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.92
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(2R,3S,4S,5S)-5-acetyl-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;1-[(2R,3S,4R,5R)-5-(1-hydroxyethyl)-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 157162505
(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,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320
[(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
1-[(2R,3S,4R)-5-[(1S)-1-hydroxyethyl]-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;methyl (2S)-2-[[[(1R)-1-[(3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 160592839
N-[1-[(2R,4R,5R)-3,3-difluoro-4-methyl-5-propan-2-yloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66804490
[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
CID 10700945
1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 66797416
1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde
CID 159451702
1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068564
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-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 139505469

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(Nc2ccn(C3O[C@H]([C@@H](C)O)[C@@H](OC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)C3(F)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is DAMPGLMGVOCVTB-MBNJXJPESA-N. The full InChI is InChI=1S/C50H45F2N3O6/c1-34(56)44-45(61-49(38-20-12-6-13-21-38,39-22-14-7-15-23-39)40-26-30-42(59-3)31-27-40)50(51,52)46(60-44)55-33-32-43(53-47(55)57)54-48(35-16-8-4-9-17-35,36-18-10-5-11-19-36)37-24-28-41(58-2)29-25-37/h4-34,44-46,56H,1-3H3,(H,53,54,57)/t34-,44-,45-,46?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 821.92 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59503986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).