tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate

C20H22F2N4O2S — CID 67025375

IUPACtert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC[C@@](C)(c2cc(-c3cncnc3)c(F)cc2F)S1
InChIInChI=1S/C20H22F2N4O2S/c1-19(2,3)28-18(27)26-17-25-6-5-20(4,29-17)14-7-13(15(21)8-16(14)22)12-9-23-11-24-10-12/h7-11H,5-6H2,1-4H3,(H,25,26,27)/t20-/m0/s1
InChIKeyOIDITKCTUDLFMI-FQEVSTJZSA-N
MW420.49 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate

tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 67025375) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID67025375
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Nametert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NCC[C@@](C)(c2cc(-c3cncnc3)c(F)cc2F)S1
InChIInChI=1S/C20H22F2N4O2S/c1-19(2,3)28-18(27)26-17-25-6-5-20(4,29-17)14-7-13(15(21)8-16(14)22)12-9-23-11-24-10-12/h7-11H,5-6H2,1-4H3,(H,25,26,27)/t20-/m0/s1
InChIKeyOIDITKCTUDLFMI-FQEVSTJZSA-N
XLogP4.65
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 118305831
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
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 143887366
(4R)-4-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 98008511
tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid
CID 159619806
tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163693215
tert-butyl N-[(4S,6S)-6-(3-bromo-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025358
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylcyclohexa-1,3-dien-1-yl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163482415
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
tert-butyl N-[(4S)-4-(5-amino-3-pyridinyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250605
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate
CID 150705416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate (CID 67025375) is tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NCC[C@@](C)(c2cc(-c3cncnc3)c(F)cc2F)S1.
What is the InChIKey of tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is OIDITKCTUDLFMI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c1-19(2,3)28-18(27)26-17-25-6-5-20(4,29-17)14-7-13(15(21)8-16(14)22)12-9-23-11-24-10-12/h7-11H,5-6H2,1-4H3,(H,25,26,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 420.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 67025375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).