1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C28H31N5O3Si — CID 57332518

IUPAC1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCC(C)(C)[Si](OC[C@H]1CO[C@]2(n3ccc(-n4cncn4)nc3=O)C[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N5O3Si/c1-27(2,3)37(22-10-6-4-7-11-22,23-12-8-5-9-13-23)36-18-21-17-35-28(16-24(21)28)32-15-14-25(31-26(32)34)33-20-29-19-30-33/h4-15,19-21,24H,16-18H2,1-3H3/t21-,24-,28-/m1/s1
InChIKeyLISRSAUUDVBZKL-ATEJDMMGSA-N
MW513.67 g/mol
LogP2.72
Rot. Bonds7

About 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 57332518) has the molecular formula C28H31N5O3Si and a molecular weight of 513.67 g/mol. Its IUPAC name is 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
PubChem CID57332518
Molecular FormulaC28H31N5O3Si
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCC(C)(C)[Si](OC[C@H]1CO[C@]2(n3ccc(-n4cncn4)nc3=O)C[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N5O3Si/c1-27(2,3)37(22-10-6-4-7-11-22,23-12-8-5-9-13-23)36-18-21-17-35-28(16-24(21)28)32-15-14-25(31-26(32)34)33-20-29-19-30-33/h4-15,19-21,24H,16-18H2,1-3H3/t21-,24-,28-/m1/s1
InChIKeyLISRSAUUDVBZKL-ATEJDMMGSA-N
XLogP2.72
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one with MolForge

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Related Compounds

N-[1-[(3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 102305717
tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
CID 158489976
tert-butyl-[[(3R,4R)-4-methoxyoxolan-3-yl]methoxy]-diphenylsilane
CID 67077747
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate
CID 91550967
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The IUPAC name of 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 57332518) is 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is CC(C)(C)[Si](OC[C@H]1CO[C@]2(n3ccc(-n4cncn4)nc3=O)C[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The InChIKey is LISRSAUUDVBZKL-ATEJDMMGSA-N. The full InChI is InChI=1S/C28H31N5O3Si/c1-27(2,3)37(22-10-6-4-7-11-22,23-12-8-5-9-13-23)36-18-21-17-35-28(16-24(21)28)32-15-14-25(31-26(32)34)33-20-29-19-30-33/h4-15,19-21,24H,16-18H2,1-3H3/t21-,24-,28-/m1/s1.
What are the key properties of 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 513.67 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexan-1-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 57332518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).