5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine

C37H55N3O4Si2 — CID 44518881

IUPAC5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1c1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1
InChIInChI=1S/C37H55N3O4Si2/c1-35(2,3)45(10,11)43-33-31(42-30-26-41-46(36(4,5)6,37(7,8)9)44-32(30)33)29-22-38-34(39-23-29)40(24-27-18-14-12-15-19-27)25-28-20-16-13-17-21-28/h12-23,30-33H,24-26H2,1-11H3/t30-,31+,32-,33+/m1/s1
InChIKeySSOROFTYWXUBDE-LVVLYVGBSA-N
MW662.04 g/mol
LogP8.97
Rot. Bonds8

About 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine

5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine (PubChem CID 44518881) has the molecular formula C37H55N3O4Si2 and a molecular weight of 662.04 g/mol. Its IUPAC name is 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine
PubChem CID44518881
Molecular FormulaC37H55N3O4Si2
Molecular Weight662.04 g/mol
Exact Mass661.37
IUPAC Name5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1c1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1
InChIInChI=1S/C37H55N3O4Si2/c1-35(2,3)45(10,11)43-33-31(42-30-26-41-46(36(4,5)6,37(7,8)9)44-32(30)33)29-22-38-34(39-23-29)40(24-27-18-14-12-15-19-27)25-28-20-16-13-17-21-28/h12-23,30-33H,24-26H2,1-11H3/t30-,31+,32-,33+/m1/s1
InChIKeySSOROFTYWXUBDE-LVVLYVGBSA-N
XLogP8.97
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.04
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine?
The IUPAC name of 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine (CID 44518881) is 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine.
What is the SMILES notation for 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine?
The canonical SMILES for 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1c1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1.
What is the InChIKey of 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine?
The InChIKey is SSOROFTYWXUBDE-LVVLYVGBSA-N. The full InChI is InChI=1S/C37H55N3O4Si2/c1-35(2,3)45(10,11)43-33-31(42-30-26-41-46(36(4,5)6,37(7,8)9)44-32(30)33)29-22-38-34(39-23-29)40(24-27-18-14-12-15-19-27)25-28-20-16-13-17-21-28/h12-23,30-33H,24-26H2,1-11H3/t30-,31+,32-,33+/m1/s1.
What are the key properties of 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine?
5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine has a molecular weight of 662.04 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-N,N-dibenzylpyrimidin-2-amine is sourced from PubChem (CID 44518881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).