tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate

C23H23F8N3O3S — CID 88859388

IUPACtert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)[C@@](C)(c2c(F)cc(F)cc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H23F8N3O3S/c1-22(2,3)37-21(36)32-20-33-23(4,18-15(25)10-13(24)11-16(18)26)17(19(35)34(20)5)12-6-8-14(9-7-12)38(27,28,29,30)31/h6-11,17H,1-5H3,(H,32,33,36)/t17-,23-/m0/s1
InChIKeyOBDJKDNNBSSVDQ-SBUREZEXSA-N
MW573.51 g/mol
LogP7.11
Rot. Bonds3

About tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate (PubChem CID 88859388) has the molecular formula C23H23F8N3O3S and a molecular weight of 573.51 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate
PubChem CID88859388
Molecular FormulaC23H23F8N3O3S
Molecular Weight573.51 g/mol
Exact Mass573.13
IUPAC Nametert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)[C@@](C)(c2c(F)cc(F)cc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H23F8N3O3S/c1-22(2,3)37-21(36)32-20-33-23(4,18-15(25)10-13(24)11-16(18)26)17(19(35)34(20)5)12-6-8-14(9-7-12)38(27,28,29,30)31/h6-11,17H,1-5H3,(H,32,33,36)/t17-,23-/m0/s1
InChIKeyOBDJKDNNBSSVDQ-SBUREZEXSA-N
XLogP7.11
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77455158
tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate
CID 121372458
tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
CID 53488059
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
CID 139271356
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202341
tert-butyl N-[(4aS,7S)-4a-(5-amino-2-fluorophenyl)-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 89036683
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005192
tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate
CID 70251993
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate (CID 88859388) is tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate is CN1C(=O)[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)[C@@](C)(c2c(F)cc(F)cc2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate?
The InChIKey is OBDJKDNNBSSVDQ-SBUREZEXSA-N. The full InChI is InChI=1S/C23H23F8N3O3S/c1-22(2,3)37-21(36)32-20-33-23(4,18-15(25)10-13(24)11-16(18)26)17(19(35)34(20)5)12-6-8-14(9-7-12)38(27,28,29,30)31/h6-11,17H,1-5H3,(H,32,33,36)/t17-,23-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate has a molecular weight of 573.51 g/mol, XLogP of 7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 88859388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).