4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one

C17H27F2N3O4Si — CID 10386460

IUPAC4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(n3ccc(N)nc3=O)C(F)(F)C2O1
InChIInChI=1S/C17H27F2N3O4Si/c1-15(2,3)27(16(4,5)6)24-9-10-12(26-27)17(18,19)13(25-10)22-8-7-11(20)21-14(22)23/h7-8,10,12-13H,9H2,1-6H3,(H2,20,21,23)
InChIKeyXTWHFSZAQWZVQU-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.82
Rot. Bonds1

About 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one

4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one (PubChem CID 10386460) has the molecular formula C17H27F2N3O4Si and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one
PubChem CID10386460
Molecular FormulaC17H27F2N3O4Si
Molecular Weight403.50 g/mol
Exact Mass403.17
IUPAC Name4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(n3ccc(N)nc3=O)C(F)(F)C2O1
InChIInChI=1S/C17H27F2N3O4Si/c1-15(2,3)27(16(4,5)6)24-9-10-12(26-27)17(18,19)13(25-10)22-8-7-11(20)21-14(22)23/h7-8,10,12-13H,9H2,1-6H3,(H2,20,21,23)
InChIKeyXTWHFSZAQWZVQU-UHFFFAOYSA-N
XLogP2.82
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 90427328
4-amino-1-(7,7-difluoro-2,2-diphenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one
CID 10026421
1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 129404036
1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469427
1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469455
1-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121324952
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469436
propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
CID 118391709
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one (CID 10386460) is 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one is CC(C)(C)[Si]1(C(C)(C)C)OCC2OC(n3ccc(N)nc3=O)C(F)(F)C2O1.
What is the InChIKey of 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one?
The InChIKey is XTWHFSZAQWZVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O4Si/c1-15(2,3)27(16(4,5)6)24-9-10-12(26-27)17(18,19)13(25-10)22-8-7-11(20)21-14(22)23/h7-8,10,12-13H,9H2,1-6H3,(H2,20,21,23).
What are the key properties of 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one?
4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one has a molecular weight of 403.50 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,2-ditert-butyl-7,7-difluoro-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl)pyrimidin-2-one is sourced from PubChem (CID 10386460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).