tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate

C21H23FN4O3S — CID 66847874

IUPACtert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC2COCC2(c2ccc(F)c(-c3cncnc3)c2)S1
InChIInChI=1S/C21H23FN4O3S/c1-20(2,3)29-19(27)26-18-25-9-15-10-28-11-21(15,30-18)14-4-5-17(22)16(6-14)13-7-23-12-24-8-13/h4-8,12,15H,9-11H2,1-3H3,(H,25,26,27)
InChIKeyPNWWCLAYSCBLTD-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate

tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate (PubChem CID 66847874) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate
PubChem CID66847874
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Nametert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC2COCC2(c2ccc(F)c(-c3cncnc3)c2)S1
InChIInChI=1S/C21H23FN4O3S/c1-20(2,3)29-19(27)26-18-25-9-15-10-28-11-21(15,30-18)14-4-5-17(22)16(6-14)13-7-23-12-24-8-13/h4-8,12,15H,9-11H2,1-3H3,(H,25,26,27)
InChIKeyPNWWCLAYSCBLTD-UHFFFAOYSA-N
XLogP3.75
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate (CID 66847874) is tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NCC2COCC2(c2ccc(F)c(-c3cncnc3)c2)S1.
What is the InChIKey of tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate?
The InChIKey is PNWWCLAYSCBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-20(2,3)29-19(27)26-18-25-9-15-10-28-11-21(15,30-18)14-4-5-17(22)16(6-14)13-7-23-12-24-8-13/h4-8,12,15H,9-11H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 66847874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).