tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane

C25H48N4O3 — CID 167460649

IUPACtert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane
SMILESCCC.CCN(CC1CCC(N(CC)c2ncnc(C)c2C)C1)C(=O)OC(C)(C)C.CO
InChIInChI=1S/C21H36N4O2.C3H8.CH4O/c1-8-24(20(26)27-21(5,6)7)13-17-10-11-18(12-17)25(9-2)19-15(3)16(4)22-14-23-19;1-3-2;1-2/h14,17-18H,8-13H2,1-7H3;3H2,1-2H3;2H,1H3
InChIKeyQQLXNTBYCFQJED-UHFFFAOYSA-N
MW452.68 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane

tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane (PubChem CID 167460649) has the molecular formula C25H48N4O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane.

Molecular Properties

Compound Nametert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane
PubChem CID167460649
Molecular FormulaC25H48N4O3
Molecular Weight452.68 g/mol
Exact Mass452.37
IUPAC Nametert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane
SMILESCCC.CCN(CC1CCC(N(CC)c2ncnc(C)c2C)C1)C(=O)OC(C)(C)C.CO
InChIInChI=1S/C21H36N4O2.C3H8.CH4O/c1-8-24(20(26)27-21(5,6)7)13-17-10-11-18(12-17)25(9-2)19-15(3)16(4)22-14-23-19;1-3-2;1-2/h14,17-18H,8-13H2,1-7H3;3H2,1-2H3;2H,1H3
InChIKeyQQLXNTBYCFQJED-UHFFFAOYSA-N
XLogP5.37
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane with MolForge

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Related Compounds

Tert-butyl 4-[2-(4-amino-6-methylpyrimidin-5-yl)ethynyl]piperidine-1-carboxylate
CID 90442568
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate;5-(C,N-dimethylcarbonimidoyl)-6-methylpyrimidin-4-amine;ethane
CID 144719069
Tert-butyl 3-(5,6-dimethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169835620
tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate
CID 167460650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane?
The IUPAC name of tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane (CID 167460649) is tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane.
What is the SMILES notation for tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane?
The canonical SMILES for tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane is CCC.CCN(CC1CCC(N(CC)c2ncnc(C)c2C)C1)C(=O)OC(C)(C)C.CO.
What is the InChIKey of tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane?
The InChIKey is QQLXNTBYCFQJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.C3H8.CH4O/c1-8-24(20(26)27-21(5,6)7)13-17-10-11-18(12-17)25(9-2)19-15(3)16(4)22-14-23-19;1-3-2;1-2/h14,17-18H,8-13H2,1-7H3;3H2,1-2H3;2H,1H3.
What are the key properties of tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane?
tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane has a molecular weight of 452.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]cyclopentyl]methyl]-N-ethylcarbamate;methanol;propane is sourced from PubChem (CID 167460649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).