cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine

C186H256F12N28O5S2 — CID 158365916

IUPACcumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
SMILESC.C.C.C.C.C=C1CC(C(C)C)C(=O)N1.CC(C)C1=NC=NC1.CC(C)C1=NOC(=O)C1.CC(C)c1ccc(C#N)cn1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1cccc(C#N)n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cncc(C(F)(F)F)c1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.CC(C)c1nccs1.Cc1ccc(C(C)C)nc1.Cc1ccnc(C(C)C)c1.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)no1.[C-]#[N+]c1cccnc1C(C)C
InChIInChI=1S/C10H11NO.C10H11NS.3C9H10F3N.3C9H10N2.3C9H13N.C9H12.C8H9F3N2.C8H13NO.3C8H11N.C7H10N2.C6H10N2O.C6H10N2.C6H9NO2.C6H9NS.5CH4/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)7-3-8(5-13-4-7)9(10,11)12;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)9-8(10-3)5-4-6-11-9;1-7(2)9-4-3-8(5-10)6-11-9;1-7(2)9-5-3-4-8(6-10)11-9;2*1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-5(2)7-4-6(3)9-8(7)10;1-7(2)8-4-3-5-9-6-8;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-4(2)6-7-5(3)9-8-6;1-5(2)6-3-7-4-8-6;1-4(2)5-3-6(8)9-7-5;1-5(2)6-7-3-4-8-6;;;;;/h2*3-7H,1-2H3;3*3-6H,1-2H3;4-7H,1-2H3;3-4,6-7H,1-2H3;3-5,7H,1-2H3;3*4-7H,1-3H3;3-8H,1-2H3;3-5H,1-2H3;5,7H,3-4H2,1-2H3,(H,9,10);3*3-7H,1-2H3;3-6H,1-2H3;4H,1-3H3;4-5H,3H2,1-2H3;4H,3H2,1-2H3;3-5H,1-2H3;5*1H4
InChIKeyGUAICPOQUGEQRW-UHFFFAOYSA-N
MW3256.39 g/mol
LogP54.45
Rot. Bonds22

About cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine

cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 158365916) has the molecular formula C186H256F12N28O5S2 and a molecular weight of 3256.39 g/mol. Its IUPAC name is cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Namecumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
PubChem CID158365916
Molecular FormulaC186H256F12N28O5S2
Molecular Weight3256.39 g/mol
Exact Mass3253.99
IUPAC Namecumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
SMILESC.C.C.C.C.C=C1CC(C(C)C)C(=O)N1.CC(C)C1=NC=NC1.CC(C)C1=NOC(=O)C1.CC(C)c1ccc(C#N)cn1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1cccc(C#N)n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cncc(C(F)(F)F)c1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.CC(C)c1nccs1.Cc1ccc(C(C)C)nc1.Cc1ccnc(C(C)C)c1.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)no1.[C-]#[N+]c1cccnc1C(C)C
InChIInChI=1S/C10H11NO.C10H11NS.3C9H10F3N.3C9H10N2.3C9H13N.C9H12.C8H9F3N2.C8H13NO.3C8H11N.C7H10N2.C6H10N2O.C6H10N2.C6H9NO2.C6H9NS.5CH4/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)7-3-8(5-13-4-7)9(10,11)12;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)9-8(10-3)5-4-6-11-9;1-7(2)9-4-3-8(5-10)6-11-9;1-7(2)9-5-3-4-8(6-10)11-9;2*1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-5(2)7-4-6(3)9-8(7)10;1-7(2)8-4-3-5-9-6-8;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-4(2)6-7-5(3)9-8-6;1-5(2)6-3-7-4-8-6;1-4(2)5-3-6(8)9-7-5;1-5(2)6-7-3-4-8-6;;;;;/h2*3-7H,1-2H3;3*3-6H,1-2H3;4-7H,1-2H3;3-4,6-7H,1-2H3;3-5,7H,1-2H3;3*4-7H,1-3H3;3-8H,1-2H3;3-5H,1-2H3;5,7H,3-4H2,1-2H3,(H,9,10);3*3-7H,1-2H3;3-6H,1-2H3;4H,1-3H3;4-5H,3H2,1-2H3;4H,3H2,1-2H3;3-5H,1-2H3;5*1H4
InChIKeyGUAICPOQUGEQRW-UHFFFAOYSA-N
XLogP54.45
TPSA441.39 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003256.39
LogP ≤ 554.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine with MolForge

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Related Compounds

benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 157838250
4-[2-(2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(6-fluoro-1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;2-[4-[[2-(2-cyano-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide;2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]oxazolo[4,5-d]pyrimidine;2-methyl-2-[4-[[5-(2-methyl-1-benzofuran-3-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]propanamide
CID 157947850
N-[1-(1,3-benzothiazol-2-yloxy)propyl]-4-(trifluoromethyl)aniline;N-[1-(1,3-benzoxazol-2-yloxy)propyl]-4-(trifluoromethyl)aniline;N-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline;N-(1-pyrazin-2-yloxypropyl)-4-(trifluoromethyl)aniline;N-(1-pyridin-2-yloxypropyl)-4-(trifluoromethyl)aniline;N-(1-pyrimidin-2-ylsulfanylpropyl)-4-(trifluoromethyl)aniline;N-[1-(1,3-thiazol-2-ylsulfanyl)propyl]-4-(trifluoromethyl)aniline
CID 158005238
2,5-Dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
CID 158298930
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 158490789
CID 158593819
CID 158593819
CID 158717243
CID 158717243
3-(1,3-Benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;7-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;3-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
CID 159445462
6-[4-(1,1-difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methyl (E)-3-[6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridin-1-yl]prop-2-enoate;6-(4-phenoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160204499
6-[4-(1,1-Difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzoxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160592384

Frequently Asked Questions

What is the IUPAC name of cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine (CID 158365916) is cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine is C.C.C.C.C.C=C1CC(C(C)C)C(=O)N1.CC(C)C1=NC=NC1.CC(C)C1=NOC(=O)C1.CC(C)c1ccc(C#N)cn1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1cccc(C#N)n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cncc(C(F)(F)F)c1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.CC(C)c1nccs1.Cc1ccc(C(C)C)nc1.Cc1ccnc(C(C)C)c1.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)no1.[C-]#[N+]c1cccnc1C(C)C.
What is the InChIKey of cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is GUAICPOQUGEQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H11NS.3C9H10F3N.3C9H10N2.3C9H13N.C9H12.C8H9F3N2.C8H13NO.3C8H11N.C7H10N2.C6H10N2O.C6H10N2.C6H9NO2.C6H9NS.5CH4/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)7-3-8(5-13-4-7)9(10,11)12;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)9-8(10-3)5-4-6-11-9;1-7(2)9-4-3-8(5-10)6-11-9;1-7(2)9-5-3-4-8(6-10)11-9;2*1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-5(2)7-4-6(3)9-8(7)10;1-7(2)8-4-3-5-9-6-8;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-4(2)6-7-5(3)9-8-6;1-5(2)6-3-7-4-8-6;1-4(2)5-3-6(8)9-7-5;1-5(2)6-7-3-4-8-6;;;;;/h2*3-7H,1-2H3;3*3-6H,1-2H3;4-7H,1-2H3;3-4,6-7H,1-2H3;3-5,7H,1-2H3;3*4-7H,1-3H3;3-8H,1-2H3;3-5H,1-2H3;5,7H,3-4H2,1-2H3,(H,9,10);3*3-7H,1-2H3;3-6H,1-2H3;4H,1-3H3;4-5H,3H2,1-2H3;4H,3H2,1-2H3;3-5H,1-2H3;5*1H4.
What are the key properties of cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 3256.39 g/mol, XLogP of 54.45, 22 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;3-isocyano-2-propan-2-ylpyridine;methane;5-methylidene-3-propan-2-ylpyrrolidin-2-one;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;bis(4-methyl-2-propan-2-ylpyridine);5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-4H-imidazole;3-propan-2-yl-4H-1,2-oxazol-5-one;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;6-propan-2-ylpyridine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158365916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).