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

C28H32ClF3N4O4 — CID 163405610

IUPACtert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2Cl)CC(=O)N1C1CCOCC1
InChIInChI=1S/C28H32ClF3N4O4/c1-26(2,3)40-25(38)34-24-35-27(4,16-22(37)36(24)19-12-14-39-15-13-19)20-6-5-7-21(23(20)29)33-18-10-8-17(9-11-18)28(30,31)32/h5-11,19,33H,12-16H2,1-4H3,(H,34,35,38)/t27-/m0/s1
InChIKeySEDDAVIHSVDZEF-MHZLTWQESA-N
MW581.04 g/mol
LogP6.61
Rot. Bonds4

About 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

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 (PubChem CID 163405610) has the molecular formula C28H32ClF3N4O4 and a molecular weight of 581.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID163405610
Molecular FormulaC28H32ClF3N4O4
Molecular Weight581.04 g/mol
Exact Mass580.21
IUPAC Nametert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2Cl)CC(=O)N1C1CCOCC1
InChIInChI=1S/C28H32ClF3N4O4/c1-26(2,3)40-25(38)34-24-35-27(4,16-22(37)36(24)19-12-14-39-15-13-19)20-6-5-7-21(23(20)29)33-18-10-8-17(9-11-18)28(30,31)32/h5-11,19,33H,12-16H2,1-4H3,(H,34,35,38)/t27-/m0/s1
InChIKeySEDDAVIHSVDZEF-MHZLTWQESA-N
XLogP6.61
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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-[(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
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 175736563
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-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 155674702
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
(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one
CID 139574306
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
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1-[(2R,4S)-2-(trifluoromethyl)oxan-4-yl]-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935468
[(4S)-4-(3-amino-2-chlorophenyl)-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 174057602
[(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 174057627
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 166935413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3ccc(C(F)(F)F)cc3)c2Cl)CC(=O)N1C1CCOCC1.
What is the InChIKey of 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?
The InChIKey is SEDDAVIHSVDZEF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32ClF3N4O4/c1-26(2,3)40-25(38)34-24-35-27(4,16-22(37)36(24)19-12-14-39-15-13-19)20-6-5-7-21(23(20)29)33-18-10-8-17(9-11-18)28(30,31)32/h5-11,19,33H,12-16H2,1-4H3,(H,34,35,38)/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 581.04 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163405610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).