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

C21H19F2N3O4Si — CID 10026421

IUPAC4-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
SMILESNc1ccn(C2OC3CO[Si](c4ccccc4)(c4ccccc4)OC3C2(F)F)c(=O)n1
InChIInChI=1S/C21H19F2N3O4Si/c22-21(23)18-16(29-19(21)26-12-11-17(24)25-20(26)27)13-28-31(30-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,18-19H,13H2,(H2,24,25,27)
InChIKeyGXZMRAPZLNPZCZ-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.03
Rot. Bonds3

About 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

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 (PubChem CID 10026421) has the molecular formula C21H19F2N3O4Si and a molecular weight of 443.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID10026421
Molecular FormulaC21H19F2N3O4Si
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name4-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
SMILESNc1ccn(C2OC3CO[Si](c4ccccc4)(c4ccccc4)OC3C2(F)F)c(=O)n1
InChIInChI=1S/C21H19F2N3O4Si/c22-21(23)18-16(29-19(21)26-12-11-17(24)25-20(26)27)13-28-31(30-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,18-19H,13H2,(H2,24,25,27)
InChIKeyGXZMRAPZLNPZCZ-UHFFFAOYSA-N
XLogP1.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.03
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

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
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-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one
CID 123532834
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
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
4-amino-1-(5-ethynyl-3,3-difluoro-4-hydroxyoxolan-2-yl)pyrimidin-2-one
CID 123309509
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccn(C2OC3CO[Si](c4ccccc4)(c4ccccc4)OC3C2(F)F)c(=O)n1.
What is the InChIKey of 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?
The InChIKey is GXZMRAPZLNPZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4Si/c22-21(23)18-16(29-19(21)26-12-11-17(24)25-20(26)27)13-28-31(30-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,18-19H,13H2,(H2,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 443.48 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10026421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).