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

C20H23FN4O2S — CID 118305831

IUPACtert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2ccc(F)c(-c3cncnc3)c2)CCS1
InChIInChI=1S/C20H23FN4O2S/c1-19(2,3)27-18(26)24-17-25-20(4,7-8-28-17)14-5-6-16(21)15(9-14)13-10-22-12-23-11-13/h5-6,9-12H,7-8H2,1-4H3,(H,24,25,26)
InChIKeyBSEJNITYSHMFCV-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.52
Rot. Bonds2

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

tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 118305831) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID118305831
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Nametert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2ccc(F)c(-c3cncnc3)c2)CCS1
InChIInChI=1S/C20H23FN4O2S/c1-19(2,3)27-18(26)24-17-25-20(4,7-8-28-17)14-5-6-16(21)15(9-14)13-10-22-12-23-11-13/h5-6,9-12H,7-8H2,1-4H3,(H,24,25,26)
InChIKeyBSEJNITYSHMFCV-UHFFFAOYSA-N
XLogP4.52
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(4S)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
CID 118305820
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-[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-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025375
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
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-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
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-[(1S,7S)-1-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 71204773
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (CID 118305831) is tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(C)(c2ccc(F)c(-c3cncnc3)c2)CCS1.
What is the InChIKey of tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is BSEJNITYSHMFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-19(2,3)27-18(26)24-17-25-20(4,7-8-28-17)14-5-6-16(21)15(9-14)13-10-22-12-23-11-13/h5-6,9-12H,7-8H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 402.50 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 118305831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).