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

C26H27ClF3N5O3 — CID 151850384

IUPACtert-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
SMILESCc1nc2ccc(Cl)c(C(F)(F)F)c2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C26H27ClF3N5O3/c1-14-31-18-11-10-17(27)20(26(28,29)30)21(18)35(14)16-9-7-8-15(12-16)25(5)13-19(36)34(6)22(33-25)32-23(37)38-24(2,3)4/h7-12H,13H2,1-6H3,(H,32,33,37)/t25-/m0/s1
InChIKeySIOALHWZOHOLDG-VWLOTQADSA-N
MW549.98 g/mol
LogP5.96
Rot. Bonds2

About 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

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 (PubChem CID 151850384) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID151850384
Molecular FormulaC26H27ClF3N5O3
Molecular Weight549.98 g/mol
Exact Mass549.18
IUPAC Nametert-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
SMILESCc1nc2ccc(Cl)c(C(F)(F)F)c2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C26H27ClF3N5O3/c1-14-31-18-11-10-17(27)20(26(28,29)30)21(18)35(14)16-9-7-8-15(12-16)25(5)13-19(36)34(6)22(33-25)32-23(37)38-24(2,3)4/h7-12H,13H2,1-6H3,(H,32,33,37)/t25-/m0/s1
InChIKeySIOALHWZOHOLDG-VWLOTQADSA-N
XLogP5.96
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.98
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 150543001
[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586725
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
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide
CID 59570577
tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate
CID 162769808
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
[(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
[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 155089713
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-6-methylpyrazine-2-carboxamide
CID 75288554
tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
CID 139271356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccc(Cl)c(C(F)(F)F)c2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)c1.
What is the InChIKey of 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?
The InChIKey is SIOALHWZOHOLDG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c1-14-31-18-11-10-17(27)20(26(28,29)30)21(18)35(14)16-9-7-8-15(12-16)25(5)13-19(36)34(6)22(33-25)32-23(37)38-24(2,3)4/h7-12H,13H2,1-6H3,(H,32,33,37)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.98 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151850384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).