tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate

C17H20BrClN4O2 — CID 86695599

IUPACtert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](Nc1nc(Cl)ncc1Br)c1ccccc1
InChIInChI=1S/C17H20BrClN4O2/c1-17(2,3)25-16(24)21-10-13(11-7-5-4-6-8-11)22-14-12(18)9-20-15(19)23-14/h4-9,13H,10H2,1-3H3,(H,21,24)(H,20,22,23)/t13-/m1/s1
InChIKeyCQNLJJZVYDHYRK-CYBMUJFWSA-N
MW427.73 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate

tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate (PubChem CID 86695599) has the molecular formula C17H20BrClN4O2 and a molecular weight of 427.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate
PubChem CID86695599
Molecular FormulaC17H20BrClN4O2
Molecular Weight427.73 g/mol
Exact Mass426.05
IUPAC Nametert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](Nc1nc(Cl)ncc1Br)c1ccccc1
InChIInChI=1S/C17H20BrClN4O2/c1-17(2,3)25-16(24)21-10-13(11-7-5-4-6-8-11)22-14-12(18)9-20-15(19)23-14/h4-9,13H,10H2,1-3H3,(H,21,24)(H,20,22,23)/t13-/m1/s1
InChIKeyCQNLJJZVYDHYRK-CYBMUJFWSA-N
XLogP4.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol
CID 79075229
tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
CID 86695607
(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol
CID 171776583
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
CID 146574503
tert-butyl N-[(2R)-2-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]-2-phenylethyl]carbamate
CID 170157848
tert-butyl N-[(2R)-2-phenyl-2-pyridazin-4-ylethyl]carbamate
CID 129409429
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58423743
N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 106192847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate (CID 86695599) is tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](Nc1nc(Cl)ncc1Br)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate?
The InChIKey is CQNLJJZVYDHYRK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20BrClN4O2/c1-17(2,3)25-16(24)21-10-13(11-7-5-4-6-8-11)22-14-12(18)9-20-15(19)23-14/h4-9,13H,10H2,1-3H3,(H,21,24)(H,20,22,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate?
tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate has a molecular weight of 427.73 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate is sourced from PubChem (CID 86695599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).