tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate

C18H29F3N4O3 — CID 118928476

IUPACtert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
SMILESCC[C@@H](CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N4O3/c1-7-14(24(5)16(26)28-17(2,3)4)12-25(8-9-27-6)15-22-10-13(11-23-15)18(19,20)21/h10-11,14H,7-9,12H2,1-6H3/t14-/m0/s1
InChIKeyFBRPLAMPVXBLBC-AWEZNQCLSA-N
MW406.45 g/mol
LogP3.59
Rot. Bonds8

About tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate (PubChem CID 118928476) has the molecular formula C18H29F3N4O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
PubChem CID118928476
Molecular FormulaC18H29F3N4O3
Molecular Weight406.45 g/mol
Exact Mass406.22
IUPAC Nametert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
SMILESCC[C@@H](CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N4O3/c1-7-14(24(5)16(26)28-17(2,3)4)12-25(8-9-27-6)15-22-10-13(11-23-15)18(19,20)21/h10-11,14H,7-9,12H2,1-6H3/t14-/m0/s1
InChIKeyFBRPLAMPVXBLBC-AWEZNQCLSA-N
XLogP3.59
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
CID 124734015
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
(R)-tert-Butyl 3-((5-fluoropyrimidin-2-yl)oxy)pyrrolidine-1-carboxylate
CID 66519798
(S)-4-{[Ethyl-(2-trifluoromethyl-pyrimidin-4-yl)-amino]-methyl}-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 67271115
Tert-butyl 4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67271118
t-Butyl 4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}piperidine-1-carboxylate
CID 67529408
1,1-dimethylethyl (2S,5S)-5-methyl-2-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-1-piperidinecarboxylate
CID 67969011
tert-Butyl 4-(5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 69452823
2-Ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 70353155
Tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 90405752
(2S,3R)-tert-butyl 2-methyl-3-((5-(trifluoromethyl)pyrimidin-2-yl)oxy)piperidine-1-carboxylate
CID 90405754
Tert-butyl 2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90406287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate (CID 118928476) is tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate is CC[C@@H](CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
The InChIKey is FBRPLAMPVXBLBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29F3N4O3/c1-7-14(24(5)16(26)28-17(2,3)4)12-25(8-9-27-6)15-22-10-13(11-23-15)18(19,20)21/h10-11,14H,7-9,12H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate has a molecular weight of 406.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118928476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).