2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine

C196H261N51O11S2 — CID 158714373

IUPAC2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine
SMILESCC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccnc(C#N)n1.CC(C)c1cnc(-c2ccccc2)cn1.CC(C)c1cnc(C(=O)N2CCOCC2)nc1.CC(C)c1cnc(N2CCCCC2)cn1.CC(C)c1cnc(N2CCN(C)CC2)cn1.CC(C)c1cnc(N2CCNCC2)cn1.CC(C)c1cnc(N2CCOCC2)nc1.CC(C)c1cnc(NC=O)nc1.CC(C)c1ncc(NC=O)cn1.CCc1ncc(C(C)C)c(C#N)n1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.COc1ncc(C(C)C)cn1.CSc1cc(C(C)C)ncn1.[C-]#[N+]c1cc(C(C)C)ncn1.[C-]#[N+]c1cnc(C(C)C)nc1.[C-]#[N+]c1ncc(C(C)C)c(OC)n1.[C-]#[N+]c1ncc(C(C)C)cn1.[C-]#[N+]c1ncc(C(C)C)cn1
InChIInChI=1S/C13H14N2.C12H20N4.C12H17N3O2.C12H19N3.C12H13NS.C11H18N4.C11H17N3O.2C11H14O2.C10H13N3.C9H11N3O.2C8H11N3O.5C8H9N3.C8H12N2O.C8H12N2S/c1-10(2)12-8-15-13(9-14-12)11-6-4-3-5-7-11;1-10(2)11-8-14-12(9-13-11)16-6-4-15(3)5-7-16;1-9(2)10-7-13-11(14-8-10)12(16)15-3-5-17-6-4-15;1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-7-14-11(8-13-10)15-5-3-12-4-6-15;1-9(2)10-7-12-11(13-8-10)14-3-5-15-6-4-14;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-6(2)7-5-11-9(10-3)12-8(7)13-4;1-6(2)8-9-3-7(4-10-8)11-5-12;1-6(2)7-3-9-8(10-4-7)11-5-12;1-6(2)7-4-8(9-3)11-5-10-7;1-6(2)8-10-4-7(9-3)5-11-8;2*1-6(2)7-4-10-8(9-3)11-5-7;1-6(2)7-3-4-10-8(5-9)11-7;1-6(2)7-4-9-8(11-3)10-5-7;1-6(2)7-4-8(11-3)10-5-9-7/h3-10H,1-2H3;8-10H,4-7H2,1-3H3;7-9H,3-6H2,1-2H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;7-9,12H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;2*4-8H,1-3H3;6-7H,4H2,1-3H3;5-6H,1-2,4H3;3-6H,1-2H3,(H,11,12);3-6H,1-2H3,(H,9,10,11,12);4*4-6H,1-2H3;3-4,6H,1-2H3;2*4-6H,1-3H3
InChIKeyIJCYBXAVXSJMOS-UHFFFAOYSA-N
MW3571.72 g/mol
LogP40.39
Rot. Bonds37

About 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine

2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine (PubChem CID 158714373) has the molecular formula C196H261N51O11S2 and a molecular weight of 3571.72 g/mol. Its IUPAC name is 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine.

Molecular Properties

Compound Name2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine
PubChem CID158714373
Molecular FormulaC196H261N51O11S2
Molecular Weight3571.72 g/mol
Exact Mass3569.09
IUPAC Name2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine
SMILESCC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccnc(C#N)n1.CC(C)c1cnc(-c2ccccc2)cn1.CC(C)c1cnc(C(=O)N2CCOCC2)nc1.CC(C)c1cnc(N2CCCCC2)cn1.CC(C)c1cnc(N2CCN(C)CC2)cn1.CC(C)c1cnc(N2CCNCC2)cn1.CC(C)c1cnc(N2CCOCC2)nc1.CC(C)c1cnc(NC=O)nc1.CC(C)c1ncc(NC=O)cn1.CCc1ncc(C(C)C)c(C#N)n1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.COc1ncc(C(C)C)cn1.CSc1cc(C(C)C)ncn1.[C-]#[N+]c1cc(C(C)C)ncn1.[C-]#[N+]c1cnc(C(C)C)nc1.[C-]#[N+]c1ncc(C(C)C)c(OC)n1.[C-]#[N+]c1ncc(C(C)C)cn1.[C-]#[N+]c1ncc(C(C)C)cn1
InChIInChI=1S/C13H14N2.C12H20N4.C12H17N3O2.C12H19N3.C12H13NS.C11H18N4.C11H17N3O.2C11H14O2.C10H13N3.C9H11N3O.2C8H11N3O.5C8H9N3.C8H12N2O.C8H12N2S/c1-10(2)12-8-15-13(9-14-12)11-6-4-3-5-7-11;1-10(2)11-8-14-12(9-13-11)16-6-4-15(3)5-7-16;1-9(2)10-7-13-11(14-8-10)12(16)15-3-5-17-6-4-15;1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-7-14-11(8-13-10)15-5-3-12-4-6-15;1-9(2)10-7-12-11(13-8-10)14-3-5-15-6-4-14;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-6(2)7-5-11-9(10-3)12-8(7)13-4;1-6(2)8-9-3-7(4-10-8)11-5-12;1-6(2)7-3-9-8(10-4-7)11-5-12;1-6(2)7-4-8(9-3)11-5-10-7;1-6(2)8-10-4-7(9-3)5-11-8;2*1-6(2)7-4-10-8(9-3)11-5-7;1-6(2)7-3-4-10-8(5-9)11-7;1-6(2)7-4-9-8(11-3)10-5-7;1-6(2)7-4-8(11-3)10-5-9-7/h3-10H,1-2H3;8-10H,4-7H2,1-3H3;7-9H,3-6H2,1-2H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;7-9,12H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;2*4-8H,1-3H3;6-7H,4H2,1-3H3;5-6H,1-2,4H3;3-6H,1-2H3,(H,11,12);3-6H,1-2H3,(H,9,10,11,12);4*4-6H,1-2H3;3-4,6H,1-2H3;2*4-6H,1-3H3
InChIKeyIJCYBXAVXSJMOS-UHFFFAOYSA-N
XLogP40.39
TPSA716.79 Ų
H-Bond Donors3
H-Bond Acceptors56
Rotatable Bonds37
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003571.72
LogP ≤ 540.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine with MolForge

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Launch Full Analysis

Related Compounds

2-Ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;4-(5-propan-2-ylpyrazin-2-yl)-1,4-thiazinane 1,1-dioxide;4-propan-2-ylpyrimidine-2-carbonitrile;6-propan-2-ylpyrimidine-4-carbonitrile;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 158520187
2-Ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 159169609
2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 159419962
2-Ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 159789568
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methyl-2-oxo-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-phenylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 157745042
3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 158570759
2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;2-isocyano-5-propan-2-ylpyrazine;2-isocyano-5-propan-2-ylpyrimidine;4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrazine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine
CID 160287938

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine?
The IUPAC name of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine (CID 158714373) is 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine.
What is the SMILES notation for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine?
The canonical SMILES for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine is CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccnc(C#N)n1.CC(C)c1cnc(-c2ccccc2)cn1.CC(C)c1cnc(C(=O)N2CCOCC2)nc1.CC(C)c1cnc(N2CCCCC2)cn1.CC(C)c1cnc(N2CCN(C)CC2)cn1.CC(C)c1cnc(N2CCNCC2)cn1.CC(C)c1cnc(N2CCOCC2)nc1.CC(C)c1cnc(NC=O)nc1.CC(C)c1ncc(NC=O)cn1.CCc1ncc(C(C)C)c(C#N)n1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.COc1ncc(C(C)C)cn1.CSc1cc(C(C)C)ncn1.[C-]#[N+]c1cc(C(C)C)ncn1.[C-]#[N+]c1cnc(C(C)C)nc1.[C-]#[N+]c1ncc(C(C)C)c(OC)n1.[C-]#[N+]c1ncc(C(C)C)cn1.[C-]#[N+]c1ncc(C(C)C)cn1.
What is the InChIKey of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine?
The InChIKey is IJCYBXAVXSJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C12H20N4.C12H17N3O2.C12H19N3.C12H13NS.C11H18N4.C11H17N3O.2C11H14O2.C10H13N3.C9H11N3O.2C8H11N3O.5C8H9N3.C8H12N2O.C8H12N2S/c1-10(2)12-8-15-13(9-14-12)11-6-4-3-5-7-11;1-10(2)11-8-14-12(9-13-11)16-6-4-15(3)5-7-16;1-9(2)10-7-13-11(14-8-10)12(16)15-3-5-17-6-4-15;1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-7-14-11(8-13-10)15-5-3-12-4-6-15;1-9(2)10-7-12-11(13-8-10)14-3-5-15-6-4-14;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-6(2)7-5-11-9(10-3)12-8(7)13-4;1-6(2)8-9-3-7(4-10-8)11-5-12;1-6(2)7-3-9-8(10-4-7)11-5-12;1-6(2)7-4-8(9-3)11-5-10-7;1-6(2)8-10-4-7(9-3)5-11-8;2*1-6(2)7-4-10-8(9-3)11-5-7;1-6(2)7-3-4-10-8(5-9)11-7;1-6(2)7-4-9-8(11-3)10-5-7;1-6(2)7-4-8(11-3)10-5-9-7/h3-10H,1-2H3;8-10H,4-7H2,1-3H3;7-9H,3-6H2,1-2H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;7-9,12H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;2*4-8H,1-3H3;6-7H,4H2,1-3H3;5-6H,1-2,4H3;3-6H,1-2H3,(H,11,12);3-6H,1-2H3,(H,9,10,11,12);4*4-6H,1-2H3;3-4,6H,1-2H3;2*4-6H,1-3H3.
What are the key properties of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine?
2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine has a molecular weight of 3571.72 g/mol, XLogP of 40.39, 37 rotatable bonds, 3 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-isocyano-4-methoxy-5-propan-2-ylpyrimidine;bis(2-isocyano-5-propan-2-ylpyrimidine);4-isocyano-6-propan-2-ylpyrimidine;5-isocyano-2-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;morpholin-4-yl-(5-propan-2-ylpyrimidin-2-yl)methanone;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;N-(5-propan-2-ylpyrimidin-2-yl)formamide;4-(5-propan-2-ylpyrimidin-2-yl)morpholine;2-(5-propan-2-ylthiophen-2-yl)pyridine is sourced from PubChem (CID 158714373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).