1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione

C25H29FN2O4Si — CID 14796830

IUPAC1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OCC1CC(n2cc(F)c(=O)[nH]c2=O)C1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29FN2O4Si/c1-25(2,3)33(18-10-6-4-7-11-18,19-12-8-5-9-13-19)32-16-17-14-21(22(17)29)28-15-20(26)23(30)27-24(28)31/h4-13,15,17,21-22,29H,14,16H2,1-3H3,(H,27,30,31)
InChIKeyNJIWHXBFDUJHQF-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.17
Rot. Bonds6

About 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione

1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 14796830) has the molecular formula C25H29FN2O4Si and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione
PubChem CID14796830
Molecular FormulaC25H29FN2O4Si
Molecular Weight468.60 g/mol
Exact Mass468.19
IUPAC Name1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OCC1CC(n2cc(F)c(=O)[nH]c2=O)C1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29FN2O4Si/c1-25(2,3)33(18-10-6-4-7-11-18,19-12-8-5-9-13-19)32-16-17-14-21(22(17)29)28-15-20(26)23(30)27-24(28)31/h4-13,15,17,21-22,29H,14,16H2,1-3H3,(H,27,30,31)
InChIKeyNJIWHXBFDUJHQF-UHFFFAOYSA-N
XLogP2.17
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
CID 101191463
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1,2-diol
CID 71138268
1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 22839277
(1S,2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,2-diphenylethenyl)cyclobutan-1-ol
CID 10369362
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate
CID 110153998
3-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175585422
1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxy-2-methylpropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70853203
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 58492809

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione (CID 14796830) is 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione is CC(C)(C)[Si](OCC1CC(n2cc(F)c(=O)[nH]c2=O)C1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is NJIWHXBFDUJHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4Si/c1-25(2,3)33(18-10-6-4-7-11-18,19-12-8-5-9-13-19)32-16-17-14-21(22(17)29)28-15-20(26)23(30)27-24(28)31/h4-13,15,17,21-22,29H,14,16H2,1-3H3,(H,27,30,31).
What are the key properties of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione?
1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 468.60 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 14796830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).