4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine

C131H186ClF3N18O7S2 — CID 158386084

IUPAC4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
SMILESCC(=O)CN(C)CCOc1cccc(C(C)(C)C)c1.CC(=O)N1CC(Nc2cc(C(C)(C)C)ccn2)C1.CC(C)(C)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.CC(C)(C)c1cc(CC2CNC2)ncn1.CC(C)(C)c1cc2cccc(Cl)c2[nH]1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccnc(CC2CN(S(C)(=O)=O)C2)c1.CC(C)(C)c1nccc2ccccc12.CN1CC(Cc2cc(C(C)(C)C)ncn2)C1
InChIInChI=1S/C16H25NO2.C14H20F3N3.C14H21N3O.C14H22N2O2S.C13H21N3.C13H15N.C12H14ClN.C12H19N3.C12H16O2.C11H13NS/c1-13(18)12-17(5)9-10-19-15-8-6-7-14(11-15)16(2,3)4;1-13(2,3)12-5-11(18-9-19-12)4-10-6-20(7-10)8-14(15,16)17;1-10(18)17-8-12(9-17)16-13-7-11(5-6-15-13)14(2,3)4;1-14(2,3)12-5-6-15-13(8-12)7-11-9-16(10-11)19(4,17)18;1-13(2,3)12-6-11(14-9-15-12)5-10-7-16(4)8-10;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-12(2,3)11-5-10(14-8-15-11)4-9-6-13-7-9;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h6-8,11H,9-10,12H2,1-5H3;5,9-10H,4,6-8H2,1-3H3;5-7,12H,8-9H2,1-4H3,(H,15,16);5-6,8,11H,7,9-10H2,1-4H3;6,9-10H,5,7-8H2,1-4H3;4-9H,1-3H3;4-7,14H,1-3H3;5,8-9,13H,4,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3
InChIKeyGWJUMHKBHOBFOV-UHFFFAOYSA-N
MW2281.63 g/mol
LogP26.94
Rot. Bonds18

About 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine

4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine (PubChem CID 158386084) has the molecular formula C131H186ClF3N18O7S2 and a molecular weight of 2281.63 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine.

Molecular Properties

Compound Name4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
PubChem CID158386084
Molecular FormulaC131H186ClF3N18O7S2
Molecular Weight2281.63 g/mol
Exact Mass2279.38
IUPAC Name4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
SMILESCC(=O)CN(C)CCOc1cccc(C(C)(C)C)c1.CC(=O)N1CC(Nc2cc(C(C)(C)C)ccn2)C1.CC(C)(C)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.CC(C)(C)c1cc(CC2CNC2)ncn1.CC(C)(C)c1cc2cccc(Cl)c2[nH]1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccnc(CC2CN(S(C)(=O)=O)C2)c1.CC(C)(C)c1nccc2ccccc12.CN1CC(Cc2cc(C(C)(C)C)ncn2)C1
InChIInChI=1S/C16H25NO2.C14H20F3N3.C14H21N3O.C14H22N2O2S.C13H21N3.C13H15N.C12H14ClN.C12H19N3.C12H16O2.C11H13NS/c1-13(18)12-17(5)9-10-19-15-8-6-7-14(11-15)16(2,3)4;1-13(2,3)12-5-11(18-9-19-12)4-10-6-20(7-10)8-14(15,16)17;1-10(18)17-8-12(9-17)16-13-7-11(5-6-15-13)14(2,3)4;1-14(2,3)12-5-6-15-13(8-12)7-11-9-16(10-11)19(4,17)18;1-13(2,3)12-6-11(14-9-15-12)5-10-7-16(4)8-10;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-12(2,3)11-5-10(14-8-15-11)4-9-6-13-7-9;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h6-8,11H,9-10,12H2,1-5H3;5,9-10H,4,6-8H2,1-3H3;5-7,12H,8-9H2,1-4H3,(H,15,16);5-6,8,11H,7,9-10H2,1-4H3;6,9-10H,5,7-8H2,1-4H3;4-9H,1-3H3;4-7,14H,1-3H3;5,8-9,13H,4,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3
InChIKeyGWJUMHKBHOBFOV-UHFFFAOYSA-N
XLogP26.94
TPSA280.92 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002281.63
LogP ≤ 526.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine with MolForge

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Related Compounds

4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;2-[2-(3-tert-butylphenoxy)ethyl-methylamino]acetamide;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
CID 157326688
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine;4-[(1-methylazetidin-3-yl)methyl]-6-propan-2-ylpyrimidine
CID 158174447
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;2-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1H-indole;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
CID 158193775
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;2-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine;methane;4-[(1-methylazetidin-3-yl)methyl]-6-propan-2-ylpyrimidine
CID 159448199
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;2-tert-butyl-1-benzofuran;6-tert-butyl-1-benzothiophene;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1H-indole;1-tert-butylisoquinoline;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;2-[2-(3-tert-butylphenoxy)ethyl-methylamino]acetamide;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine;4-[(1-methylazetidin-3-yl)methyl]-6-propan-2-ylpyrimidine
CID 160009331
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;2-[2-(3-tert-butylphenoxy)ethyl-methylamino]acetamide;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine;4-[(1-methylazetidin-3-yl)methyl]-6-propan-2-ylpyrimidine
CID 160029599
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;2-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1H-indole;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;2-[2-(3-tert-butylphenoxy)ethyl-methylamino]acetamide;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
CID 160221961
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;2-tert-butyl-7-chloro-1H-indole;2-tert-butyl-1H-indole;1-tert-butylisoquinoline;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(1-methylsulfonylazetidin-3-yl)oxypyrimidine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine;4-[(1-methylazetidin-3-yl)methyl]-6-propan-2-ylpyrimidine
CID 160380288
CID 160753415
CID 160753415
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
CID 161035737
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;4-tert-butyl-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine
CID 161288800
CID 161396757
CID 161396757

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine?
The IUPAC name of 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine (CID 158386084) is 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine.
What is the SMILES notation for 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine?
The canonical SMILES for 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine is CC(=O)CN(C)CCOc1cccc(C(C)(C)C)c1.CC(=O)N1CC(Nc2cc(C(C)(C)C)ccn2)C1.CC(C)(C)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.CC(C)(C)c1cc(CC2CNC2)ncn1.CC(C)(C)c1cc2cccc(Cl)c2[nH]1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccnc(CC2CN(S(C)(=O)=O)C2)c1.CC(C)(C)c1nccc2ccccc12.CN1CC(Cc2cc(C(C)(C)C)ncn2)C1.
What is the InChIKey of 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine?
The InChIKey is GWJUMHKBHOBFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C14H20F3N3.C14H21N3O.C14H22N2O2S.C13H21N3.C13H15N.C12H14ClN.C12H19N3.C12H16O2.C11H13NS/c1-13(18)12-17(5)9-10-19-15-8-6-7-14(11-15)16(2,3)4;1-13(2,3)12-5-11(18-9-19-12)4-10-6-20(7-10)8-14(15,16)17;1-10(18)17-8-12(9-17)16-13-7-11(5-6-15-13)14(2,3)4;1-14(2,3)12-5-6-15-13(8-12)7-11-9-16(10-11)19(4,17)18;1-13(2,3)12-6-11(14-9-15-12)5-10-7-16(4)8-10;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-12(2,3)11-5-10(14-8-15-11)4-9-6-13-7-9;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h6-8,11H,9-10,12H2,1-5H3;5,9-10H,4,6-8H2,1-3H3;5-7,12H,8-9H2,1-4H3,(H,15,16);5-6,8,11H,7,9-10H2,1-4H3;6,9-10H,5,7-8H2,1-4H3;4-9H,1-3H3;4-7,14H,1-3H3;5,8-9,13H,4,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3.
What are the key properties of 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine?
4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine has a molecular weight of 2281.63 g/mol, XLogP of 26.94, 18 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethyl)-6-tert-butylpyrimidine;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-7-chloro-1H-indole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;1-tert-butylisoquinoline;4-tert-butyl-6-[(1-methylazetidin-3-yl)methyl]pyrimidine;4-tert-butyl-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine;1-[2-(3-tert-butylphenoxy)ethyl-methylamino]propan-2-one;1-[3-[(4-tert-butyl-2-pyridinyl)amino]azetidin-1-yl]ethanone;4-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine is sourced from PubChem (CID 158386084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).