1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C18H29N3O5Si — CID 58013888

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[C-]#[N+]C1(CO)OC(n2cc(C)c(=O)[nH]c2=O)C(C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29N3O5Si/c1-11-9-21(16(24)20-14(11)23)15-12(2)13(18(10-22,19-6)25-15)26-27(7,8)17(3,4)5/h9,12-13,15,22H,10H2,1-5,7-8H3,(H,20,23,24)
InChIKeyQPAJMEQNKZMPHJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.01
Rot. Bonds4

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 58013888) has the molecular formula C18H29N3O5Si and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID58013888
Molecular FormulaC18H29N3O5Si
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[C-]#[N+]C1(CO)OC(n2cc(C)c(=O)[nH]c2=O)C(C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29N3O5Si/c1-11-9-21(16(24)20-14(11)23)15-12(2)13(18(10-22,19-6)25-15)26-27(7,8)17(3,4)5/h9,12-13,15,22H,10H2,1-5,7-8H3,(H,20,23,24)
InChIKeyQPAJMEQNKZMPHJ-UHFFFAOYSA-N
XLogP2.01
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1,4-dioxaspiro[2.4]heptan-5-yl]-5-methylpyrimidine-2,4-dione;1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-prop-2-enyl-5-(trimethylsilyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 160652382
1-[(2R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140704946
1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 167633669
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159995307
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3-iodo-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 10941029
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101256369
(2R,5R)-3-hydroxy-2-(hydroxymethyl)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 68992819
1-[(6R,8R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137326433
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11574799
1-[(1R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3lambda6-thia-6-azatricyclo[6.3.0.01,5]undec-4-en-10-yl]-5-methylpyrimidine-2,4-dione
CID 11213264
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxo-5-propan-2-yl-2,3,6,6a-tetrahydrofuro[2,3-c]pyrrol-3a-yl] methanesulfonate
CID 44557512

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 58013888) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is [C-]#[N+]C1(CO)OC(n2cc(C)c(=O)[nH]c2=O)C(C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QPAJMEQNKZMPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5Si/c1-11-9-21(16(24)20-14(11)23)15-12(2)13(18(10-22,19-6)25-15)26-27(7,8)17(3,4)5/h9,12-13,15,22H,10H2,1-5,7-8H3,(H,20,23,24).
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 395.53 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 58013888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).