tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C27H29F5N6O3 — CID 151627734

IUPACtert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C[C@@](C)(c2cccc(-n3c(N(C)C)nc4ccc(F)c(C(F)(F)F)c43)c2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29F5N6O3/c1-25(2,3)41-24(40)34-22-35-26(4,13-18(39)37(22)7)14-9-8-10-17(20(14)29)38-21-16(33-23(38)36(5)6)12-11-15(28)19(21)27(30,31)32/h8-12H,13H2,1-7H3,(H,34,35,40)/t26-/m0/s1
InChIKeyQPVZMSZGPDOQCB-SANMLTNESA-N
MW580.56 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 151627734) has the molecular formula C27H29F5N6O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID151627734
Molecular FormulaC27H29F5N6O3
Molecular Weight580.56 g/mol
Exact Mass580.22
IUPAC Nametert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C[C@@](C)(c2cccc(-n3c(N(C)C)nc4ccc(F)c(C(F)(F)F)c43)c2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29F5N6O3/c1-25(2,3)41-24(40)34-22-35-26(4,13-18(39)37(22)7)14-9-8-10-17(20(14)29)38-21-16(33-23(38)36(5)6)12-11-15(28)19(21)27(30,31)32/h8-12H,13H2,1-7H3,(H,34,35,40)/t26-/m0/s1
InChIKeyQPVZMSZGPDOQCB-SANMLTNESA-N
XLogP5.35
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 150543001
tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 152539408
tert-butyl N-[(4S)-4-[3-[6-chloro-2-methyl-7-(trifluoromethyl)benzimidazol-1-yl]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 151850384
[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586784
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-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 151131474
tert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 163405610
tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 155674702
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
benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 172828347
benzyl N-[2-chloro-3-[(4S)-1-(3-hydroxy-3-methylcyclobutyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 155674713
tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 172837816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 151627734) is tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is CN1C(=O)C[C@@](C)(c2cccc(-n3c(N(C)C)nc4ccc(F)c(C(F)(F)F)c43)c2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is QPVZMSZGPDOQCB-SANMLTNESA-N. The full InChI is InChI=1S/C27H29F5N6O3/c1-25(2,3)41-24(40)34-22-35-26(4,13-18(39)37(22)7)14-9-8-10-17(20(14)29)38-21-16(33-23(38)36(5)6)12-11-15(28)19(21)27(30,31)32/h8-12H,13H2,1-7H3,(H,34,35,40)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 580.56 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 151627734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).