[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone

C34H37F2N3O3Si — CID 91014007

IUPAC[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone
SMILESCC1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3ccncn3)c(F)c2F)CC(C)O1
InChIInChI=1S/C34H37F2N3O3Si/c1-23-19-39(20-24(2)42-23)32-25(18-28(30(35)31(32)36)33(40)29-16-17-37-22-38-29)21-41-43(34(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-18,22-24H,19-21H2,1-5H3
InChIKeyIUJRBAOJHZWBCO-UHFFFAOYSA-N
MW601.77 g/mol
LogP5.68
Rot. Bonds8

About [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone (PubChem CID 91014007) has the molecular formula C34H37F2N3O3Si and a molecular weight of 601.77 g/mol. Its IUPAC name is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone
PubChem CID91014007
Molecular FormulaC34H37F2N3O3Si
Molecular Weight601.77 g/mol
Exact Mass601.26
IUPAC Name[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone
SMILESCC1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3ccncn3)c(F)c2F)CC(C)O1
InChIInChI=1S/C34H37F2N3O3Si/c1-23-19-39(20-24(2)42-23)32-25(18-28(30(35)31(32)36)33(40)29-16-17-37-22-38-29)21-41-43(34(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-18,22-24H,19-21H2,1-5H3
InChIKeyIUJRBAOJHZWBCO-UHFFFAOYSA-N
XLogP5.68
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-pyrimidin-4-ylmethanone
CID 86717859
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyridazin-3-ylmethanone
CID 90790078
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone
CID 86658074
2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid
CID 86658068
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone
CID 86658085
tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[nitroso(pyrimidin-4-yl)methyl]phenyl]methoxy]-diphenylsilane
CID 91326681
methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate
CID 87770548
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-pyridazin-4-ylmethanone
CID 86717861
N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
CID 87377188
(NZ)-N-[1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methoxyethylidene]hydroxylamine
CID 87398833
N-[[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-(3,5-dimethyl-1,2-oxazol-4-yl)methylidene]hydroxylamine
CID 90963030
N-[[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3,5-dimethyl-1,2-oxazol-4-yl)methylidene]hydroxylamine
CID 87369365

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone?
The IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone (CID 91014007) is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone is CC1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3ccncn3)c(F)c2F)CC(C)O1.
What is the InChIKey of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone?
The InChIKey is IUJRBAOJHZWBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O3Si/c1-23-19-39(20-24(2)42-23)32-25(18-28(30(35)31(32)36)33(40)29-16-17-37-22-38-29)21-41-43(34(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-18,22-24H,19-21H2,1-5H3.
What are the key properties of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone?
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone has a molecular weight of 601.77 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 91014007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).