tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol

C180H274ClF3N32O4 — CID 167677853

IUPACtert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(C)(C)CC(O)c1cccc(C(F)(F)F)c1.CC(C)(C)CCCc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1cccnn1.CC(C)(C)Cc1cnc(Cl)nc1.CC(C)(C)Cc1cnccn1.CC(C)(C)Cc1cncnc1.CC(C)(C)Cc1cnn2ccccc12.CC(C)(C)Cc1cnn2cccnc12.CC(C)(C)Cc1cnn2ncccc12.CC1CN(C(=O)OC(C)(C)C)CCN1c1ncc(CC(C)(C)C)cn1.CC1CNCCN1c1ncc(CC(C)(C)C)cn1.CCN1CCN(c2ncc(CC(C)(C)C)cn2)C(C)C1.Cn1ccc(CC(C)(C)C)cc1=O.Cn1cnc2cc(CC(C)(C)C)cnc21
InChIInChI=1S/C19H32N4O2.C16H28N4.C14H24N4.C13H17F3O.C13H20.C12H17N3.C12H16N2.C12H18.2C11H15N3.C11H17NO.C9H13ClN2.3C9H14N2/c1-14-13-22(17(24)25-19(5,6)7)8-9-23(14)16-20-11-15(12-21-16)10-18(2,3)4;1-6-19-7-8-20(13(2)12-19)15-17-10-14(11-18-15)9-16(3,4)5;1-11-8-15-5-6-18(11)13-16-9-12(10-17-13)7-14(2,3)4;1-12(2,3)8-11(17)9-5-4-6-10(7-9)13(14,15)16;1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-12(2,3)6-9-5-10-11(13-7-9)15(4)8-14-10;1-12(2,3)8-10-9-13-14-7-5-4-6-11(10)14;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)7-9-8-13-14-6-4-5-12-10(9)14;1-11(2,3)7-9-8-13-14-10(9)5-4-6-12-14;1-11(2,3)8-9-5-6-12(4)10(13)7-9;1-9(2,3)4-7-5-11-8(10)12-6-7;1-9(2,3)4-8-5-10-7-11-6-8;1-9(2,3)6-8-7-10-4-5-11-8;1-9(2,3)7-8-5-4-6-10-11-8/h11-12,14H,8-10,13H2,1-7H3;10-11,13H,6-9,12H2,1-5H3;9-11,15H,5-8H2,1-4H3;4-7,11,17H,8H2,1-3H3;4-6,8-9H,7,10-11H2,1-3H3;5,7-8H,6H2,1-4H3;4-7,9H,8H2,1-3H3;4-8H,9-10H2,1-3H3;2*4-6,8H,7H2,1-3H3;5-7H,8H2,1-4H3;5-6H,4H2,1-3H3;5-7H,4H2,1-3H3;4-5,7H,6H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyVBTACILCSJORCH-UHFFFAOYSA-N
MW3042.84 g/mol
LogP40.87
Rot. Bonds23

About tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol

tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 167677853) has the molecular formula C180H274ClF3N32O4 and a molecular weight of 3042.84 g/mol. Its IUPAC name is tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Nametert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID167677853
Molecular FormulaC180H274ClF3N32O4
Molecular Weight3042.84 g/mol
Exact Mass3040.19
IUPAC Nametert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(C)(C)CC(O)c1cccc(C(F)(F)F)c1.CC(C)(C)CCCc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1cccnn1.CC(C)(C)Cc1cnc(Cl)nc1.CC(C)(C)Cc1cnccn1.CC(C)(C)Cc1cncnc1.CC(C)(C)Cc1cnn2ccccc12.CC(C)(C)Cc1cnn2cccnc12.CC(C)(C)Cc1cnn2ncccc12.CC1CN(C(=O)OC(C)(C)C)CCN1c1ncc(CC(C)(C)C)cn1.CC1CNCCN1c1ncc(CC(C)(C)C)cn1.CCN1CCN(c2ncc(CC(C)(C)C)cn2)C(C)C1.Cn1ccc(CC(C)(C)C)cc1=O.Cn1cnc2cc(CC(C)(C)C)cnc21
InChIInChI=1S/C19H32N4O2.C16H28N4.C14H24N4.C13H17F3O.C13H20.C12H17N3.C12H16N2.C12H18.2C11H15N3.C11H17NO.C9H13ClN2.3C9H14N2/c1-14-13-22(17(24)25-19(5,6)7)8-9-23(14)16-20-11-15(12-21-16)10-18(2,3)4;1-6-19-7-8-20(13(2)12-19)15-17-10-14(11-18-15)9-16(3,4)5;1-11-8-15-5-6-18(11)13-16-9-12(10-17-13)7-14(2,3)4;1-12(2,3)8-11(17)9-5-4-6-10(7-9)13(14,15)16;1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-12(2,3)6-9-5-10-11(13-7-9)15(4)8-14-10;1-12(2,3)8-10-9-13-14-7-5-4-6-11(10)14;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)7-9-8-13-14-6-4-5-12-10(9)14;1-11(2,3)7-9-8-13-14-10(9)5-4-6-12-14;1-11(2,3)8-9-5-6-12(4)10(13)7-9;1-9(2,3)4-7-5-11-8(10)12-6-7;1-9(2,3)4-8-5-10-7-11-6-8;1-9(2,3)6-8-7-10-4-5-11-8;1-9(2,3)7-8-5-4-6-10-11-8/h11-12,14H,8-10,13H2,1-7H3;10-11,13H,6-9,12H2,1-5H3;9-11,15H,5-8H2,1-4H3;4-7,11,17H,8H2,1-3H3;4-6,8-9H,7,10-11H2,1-3H3;5,7-8H,6H2,1-4H3;4-7,9H,8H2,1-3H3;4-8H,9-10H2,1-3H3;2*4-6,8H,7H2,1-3H3;5-7H,8H2,1-4H3;5-6H,4H2,1-3H3;5-7H,4H2,1-3H3;4-5,7H,6H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyVBTACILCSJORCH-UHFFFAOYSA-N
XLogP40.87
TPSA385.61 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003042.84
LogP ≤ 540.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol with MolForge

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Related Compounds

2-(4-Fluorophenyl)-2-[2-[4-[3-[[4-[3-[[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[2-(4-fluorophenyl)-1-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 123217151
(4-fluorophenyl)-[2-[4-[2-[[4-[4-[4-[5-[(4-fluorophenyl)-[1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]peroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 123712379
4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-Fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide
CID 123843477
3,3-dimethyl-1-(trifluoromethyl)-1lambda3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one
CID 157197906
tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-6-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 157784233
bis(2-[4-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone);tert-butyl N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]carbamate;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
CID 157923200
tert-butyl (3R)-1-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;(2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;(2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-phenylethanone;(3R,4R)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-N,3-dimethylpiperidine-4-carboxamide
CID 158219408
tert-butyl (3R)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;4-[2-[[(3S)-oxolan-3-yl]methyl]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-piperidin-1-yl-4-pyridinyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 160057104
sodium;3-[4-(2-aminopropan-2-yl)phenyl]-N-(1-ethylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine;3-[4-(2-azidopropan-2-yl)phenyl]-N-(1-ethylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine;dichloromethane;2-[4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]phenyl]propan-2-ol;methane;oxolane;2,2,2-trifluoroacetic acid;azide
CID 160305772
Tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 161643178
1-[4-[6-(5-amino-2-methyl-3-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]morpholin-2-yl]propan-1-one;1-[4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)morpholin-2-yl]propan-1-one;N-methyl-4-[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide;6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;3-(trifluoromethyl)benzoic acid
CID 161753570
4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(R)-(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide
CID 164125968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol (CID 167677853) is tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol is CC(C)(C)CC(O)c1cccc(C(F)(F)F)c1.CC(C)(C)CCCc1ccccc1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1cccnn1.CC(C)(C)Cc1cnc(Cl)nc1.CC(C)(C)Cc1cnccn1.CC(C)(C)Cc1cncnc1.CC(C)(C)Cc1cnn2ccccc12.CC(C)(C)Cc1cnn2cccnc12.CC(C)(C)Cc1cnn2ncccc12.CC1CN(C(=O)OC(C)(C)C)CCN1c1ncc(CC(C)(C)C)cn1.CC1CNCCN1c1ncc(CC(C)(C)C)cn1.CCN1CCN(c2ncc(CC(C)(C)C)cn2)C(C)C1.Cn1ccc(CC(C)(C)C)cc1=O.Cn1cnc2cc(CC(C)(C)C)cnc21.
What is the InChIKey of tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is VBTACILCSJORCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.C16H28N4.C14H24N4.C13H17F3O.C13H20.C12H17N3.C12H16N2.C12H18.2C11H15N3.C11H17NO.C9H13ClN2.3C9H14N2/c1-14-13-22(17(24)25-19(5,6)7)8-9-23(14)16-20-11-15(12-21-16)10-18(2,3)4;1-6-19-7-8-20(13(2)12-19)15-17-10-14(11-18-15)9-16(3,4)5;1-11-8-15-5-6-18(11)13-16-9-12(10-17-13)7-14(2,3)4;1-12(2,3)8-11(17)9-5-4-6-10(7-9)13(14,15)16;1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-12(2,3)6-9-5-10-11(13-7-9)15(4)8-14-10;1-12(2,3)8-10-9-13-14-7-5-4-6-11(10)14;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)7-9-8-13-14-6-4-5-12-10(9)14;1-11(2,3)7-9-8-13-14-10(9)5-4-6-12-14;1-11(2,3)8-9-5-6-12(4)10(13)7-9;1-9(2,3)4-7-5-11-8(10)12-6-7;1-9(2,3)4-8-5-10-7-11-6-8;1-9(2,3)6-8-7-10-4-5-11-8;1-9(2,3)7-8-5-4-6-10-11-8/h11-12,14H,8-10,13H2,1-7H3;10-11,13H,6-9,12H2,1-5H3;9-11,15H,5-8H2,1-4H3;4-7,11,17H,8H2,1-3H3;4-6,8-9H,7,10-11H2,1-3H3;5,7-8H,6H2,1-4H3;4-7,9H,8H2,1-3H3;4-8H,9-10H2,1-3H3;2*4-6,8H,7H2,1-3H3;5-7H,8H2,1-4H3;5-6H,4H2,1-3H3;5-7H,4H2,1-3H3;4-5,7H,6H2,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 3042.84 g/mol, XLogP of 40.87, 23 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2,2-dimethylpropyl)pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethylbutylbenzene;4,4-dimethylpentylbenzene;5-(2,2-dimethylpropyl)-2-(4-ethyl-2-methylpiperazin-1-yl)pyrimidine;6-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridine;5-(2,2-dimethylpropyl)-2-(2-methylpiperazin-1-yl)pyrimidine;4-(2,2-dimethylpropyl)-1-methylpyridin-2-one;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyridine;3-(2,2-dimethylpropyl)pyrazolo[1,5-a]pyrimidine;3-(2,2-dimethylpropyl)pyrazolo[1,5-b]pyridazine;3-(2,2-dimethylpropyl)pyridazine;5-(2,2-dimethylpropyl)pyrimidine;3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 167677853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).