1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

C29H36N2O4Si — CID 159700939

IUPAC1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=CC(O)C1OC(N2C=C(C)C(=O)NC2=C)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36N2O4Si/c1-7-24(32)27-25(18-26(34-27)31-19-20(2)28(33)30-21(31)3)35-36(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h7-17,19,24-27,32H,1,3,18H2,2,4-6H3,(H,30,33)
InChIKeyMXPLZRWCZKUMIQ-UHFFFAOYSA-N
MW504.70 g/mol
LogP3.40
Rot. Bonds7

About 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (PubChem CID 159700939) has the molecular formula C29H36N2O4Si and a molecular weight of 504.70 g/mol. Its IUPAC name is 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
PubChem CID159700939
Molecular FormulaC29H36N2O4Si
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=CC(O)C1OC(N2C=C(C)C(=O)NC2=C)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36N2O4Si/c1-7-24(32)27-25(18-26(34-27)31-19-20(2)28(33)30-21(31)3)35-36(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h7-17,19,24-27,32H,1,3,18H2,2,4-6H3,(H,30,33)
InChIKeyMXPLZRWCZKUMIQ-UHFFFAOYSA-N
XLogP3.40
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(S)-[(2S,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 101004656
1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15451457
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione
CID 70229761
1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10628391
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
(1S)-1-[(2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]but-3-en-1-ol
CID 14824006
3-[tert-butyl(diphenyl)silyl]oxy-4-ethenylpyrrolidine-1-carboxylic acid
CID 67033690
(1R)-1-[(2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]but-3-en-1-ol
CID 10905059
4-[(E)-2-[(2S,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]ethenyl]-5-methyl-3H-1,3-oxazol-2-one
CID 25195227
(4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 177387642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (CID 159700939) is 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is C=CC(O)C1OC(N2C=C(C)C(=O)NC2=C)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The InChIKey is MXPLZRWCZKUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4Si/c1-7-24(32)27-25(18-26(34-27)31-19-20(2)28(33)30-21(31)3)35-36(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h7-17,19,24-27,32H,1,3,18H2,2,4-6H3,(H,30,33).
What are the key properties of 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one has a molecular weight of 504.70 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-(1-hydroxyprop-2-enyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 159700939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).