2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium

C87H114ClK6N11O8S2 — CID 159665115

IUPAC2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium
SMILESC.C.C.CC(C)(C)S(=O)CC1(c2ccc(N)cc2)COC1.Cc1cnc(Cc2ccc(C3(CS(=O)C(C)(C)C)COC3)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cc2ccc(C3(N)COC3)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cl)nc1CCc1ccccc1CC(N)=O.[K][K].[K][K].[K][K]
InChIInChI=1S/C30H37N3O3S.C25H28N4O2.C15H16ClN3O.C14H21NO2S.3CH4.6K/c1-21-17-32-28(33-26(21)14-11-23-7-5-6-8-24(23)16-27(31)34)15-22-9-12-25(13-10-22)30(18-36-19-30)20-37(35)29(2,3)4;1-17-14-28-24(12-18-6-9-21(10-7-18)25(27)15-31-16-25)29-22(17)11-8-19-4-2-3-5-20(19)13-23(26)30;1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20;1-13(2,3)18(16)10-14(8-17-9-14)11-4-6-12(15)7-5-11;;;;;;;;;/h5-10,12-13,17H,11,14-16,18-20H2,1-4H3,(H2,31,34);2-7,9-10,14H,8,11-13,15-16,27H2,1H3,(H2,26,30);2-5,9H,6-8H2,1H3,(H2,17,20);4-7H,8-10,15H2,1-3H3;3*1H4;;;;;;
InChIKeyMTHPNFNODFPDBJ-UHFFFAOYSA-N
MW1776.11 g/mol
LogP10.34
Rot. Bonds26

About 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium

2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium (PubChem CID 159665115) has the molecular formula C87H114ClK6N11O8S2 and a molecular weight of 1776.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium
PubChem CID159665115
Molecular FormulaC87H114ClK6N11O8S2
Molecular Weight1776.11 g/mol
Exact Mass1773.58
IUPAC Name2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium
SMILESC.C.C.CC(C)(C)S(=O)CC1(c2ccc(N)cc2)COC1.Cc1cnc(Cc2ccc(C3(CS(=O)C(C)(C)C)COC3)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cc2ccc(C3(N)COC3)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cl)nc1CCc1ccccc1CC(N)=O.[K][K].[K][K].[K][K]
InChIInChI=1S/C30H37N3O3S.C25H28N4O2.C15H16ClN3O.C14H21NO2S.3CH4.6K/c1-21-17-32-28(33-26(21)14-11-23-7-5-6-8-24(23)16-27(31)34)15-22-9-12-25(13-10-22)30(18-36-19-30)20-37(35)29(2,3)4;1-17-14-28-24(12-18-6-9-21(10-7-18)25(27)15-31-16-25)29-22(17)11-8-19-4-2-3-5-20(19)13-23(26)30;1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20;1-13(2,3)18(16)10-14(8-17-9-14)11-4-6-12(15)7-5-11;;;;;;;;;/h5-10,12-13,17H,11,14-16,18-20H2,1-4H3,(H2,31,34);2-7,9-10,14H,8,11-13,15-16,27H2,1H3,(H2,26,30);2-5,9H,6-8H2,1H3,(H2,17,20);4-7H,8-10,15H2,1-3H3;3*1H4;;;;;;
InChIKeyMTHPNFNODFPDBJ-UHFFFAOYSA-N
XLogP10.34
TPSA320.48 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.11
LogP ≤ 510.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium?
The IUPAC name of 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium (CID 159665115) is 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium.
What is the SMILES notation for 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium?
The canonical SMILES for 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium is C.C.C.CC(C)(C)S(=O)CC1(c2ccc(N)cc2)COC1.Cc1cnc(Cc2ccc(C3(CS(=O)C(C)(C)C)COC3)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cc2ccc(C3(N)COC3)cc2)nc1CCc1ccccc1CC(N)=O.Cc1cnc(Cl)nc1CCc1ccccc1CC(N)=O.[K][K].[K][K].[K][K].
What is the InChIKey of 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium?
The InChIKey is MTHPNFNODFPDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S.C25H28N4O2.C15H16ClN3O.C14H21NO2S.3CH4.6K/c1-21-17-32-28(33-26(21)14-11-23-7-5-6-8-24(23)16-27(31)34)15-22-9-12-25(13-10-22)30(18-36-19-30)20-37(35)29(2,3)4;1-17-14-28-24(12-18-6-9-21(10-7-18)25(27)15-31-16-25)29-22(17)11-8-19-4-2-3-5-20(19)13-23(26)30;1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20;1-13(2,3)18(16)10-14(8-17-9-14)11-4-6-12(15)7-5-11;;;;;;;;;/h5-10,12-13,17H,11,14-16,18-20H2,1-4H3,(H2,31,34);2-7,9-10,14H,8,11-13,15-16,27H2,1H3,(H2,26,30);2-5,9H,6-8H2,1H3,(H2,17,20);4-7H,8-10,15H2,1-3H3;3*1H4;;;;;;.
What are the key properties of 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium?
2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium has a molecular weight of 1776.11 g/mol, XLogP of 10.34, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4-(3-aminooxetan-3-yl)phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]aniline;2-[2-[2-[2-[[4-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethyl]phenyl]acetamide;methane;potassiopotassium is sourced from PubChem (CID 159665115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).