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

C18H29F3N4O3 — CID 155311662

IUPACtert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
SMILESCCC(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
InChIKeyFBRPLAMPVXBLBC-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.59
Rot. Bonds8

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

tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate (PubChem CID 155311662) has the molecular formula C18H29F3N4O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
PubChem CID155311662
Molecular FormulaC18H29F3N4O3
Molecular Weight406.45 g/mol
Exact Mass406.22
IUPAC Nametert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
SMILESCCC(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
InChIKeyFBRPLAMPVXBLBC-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate (CID 155311662) is tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate is CCC(CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
The InChIKey is FBRPLAMPVXBLBC-UHFFFAOYSA-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.
What are the key properties of tert-butyl N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate?
tert-butyl N-[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-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155311662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).