bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide

C80H95N17O7S4 — CID 158998846

IUPACbis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide
SMILESCC.CC.CC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.CON(C)C(C)=O.Cc1cc(C)cc(N(C(=O)OC(C)(C)C)c2nccc(-c3cscn3)n2)c1.Cc1cc(C)cc(N(C(=O)OC(C)(C)C)c2nccc(-c3cscn3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3cscn3)n2)c1
InChIInChI=1S/2C20H22N4O2S.C17H16N4OS.C15H14N4S.C4H9NO2.2C2H6/c2*1-13-8-14(2)10-15(9-13)24(19(25)26-20(3,4)5)18-21-7-6-16(23-18)17-11-27-12-22-17;1-10-6-11(2)8-13(7-10)19-17-18-5-4-14(21-17)15-9-23-16(20-15)12(3)22;1-10-5-11(2)7-12(6-10)18-15-16-4-3-13(19-15)14-8-20-9-17-14;1-4(6)5(2)7-3;2*1-2/h2*6-12H,1-5H3;4-9H,1-3H3,(H,18,19,21);3-9H,1-2H3,(H,16,18,19);1-3H3;2*1-2H3
InChIKeyJRBYLPVHDSEPJU-UHFFFAOYSA-N
MW1535.02 g/mol
LogP20.78
Rot. Bonds14

About bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide

bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide (PubChem CID 158998846) has the molecular formula C80H95N17O7S4 and a molecular weight of 1535.02 g/mol. Its IUPAC name is bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide.

Molecular Properties

Compound Namebis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide
PubChem CID158998846
Molecular FormulaC80H95N17O7S4
Molecular Weight1535.02 g/mol
Exact Mass1533.65
IUPAC Namebis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide
SMILESCC.CC.CC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.CON(C)C(C)=O.Cc1cc(C)cc(N(C(=O)OC(C)(C)C)c2nccc(-c3cscn3)n2)c1.Cc1cc(C)cc(N(C(=O)OC(C)(C)C)c2nccc(-c3cscn3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3cscn3)n2)c1
InChIInChI=1S/2C20H22N4O2S.C17H16N4OS.C15H14N4S.C4H9NO2.2C2H6/c2*1-13-8-14(2)10-15(9-13)24(19(25)26-20(3,4)5)18-21-7-6-16(23-18)17-11-27-12-22-17;1-10-6-11(2)8-13(7-10)19-17-18-5-4-14(21-17)15-9-23-16(20-15)12(3)22;1-10-5-11(2)7-12(6-10)18-15-16-4-3-13(19-15)14-8-20-9-17-14;1-4(6)5(2)7-3;2*1-2/h2*6-12H,1-5H3;4-9H,1-3H3,(H,18,19,21);3-9H,1-2H3,(H,16,18,19);1-3H3;2*1-2H3
InChIKeyJRBYLPVHDSEPJU-UHFFFAOYSA-N
XLogP20.78
TPSA284.43 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.02
LogP ≤ 520.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide with MolForge

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Related Compounds

1-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol;N-(3,5-dimethylphenyl)-4-[2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
CID 157691629
5-(Benzylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;5-(dimethylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-morpholin-4-yl-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 157766249
4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
CID 158021679
1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide
CID 158076688
tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 158311864
tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 158338368
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
CID 158455379
5-(Cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;5-(cyclohexylmethylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide
CID 158526358
4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
CID 158916705
N-(3,5-dimethylphenyl)-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 159288270
N-(3,5-dimethylphenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;4-(5-methyl-1,3-thiazol-2-yl)-N-phenylpyrimidin-2-amine
CID 159327009
N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 159420920

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide?
The IUPAC name of bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide (CID 158998846) is bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide.
What is the SMILES notation for bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide?
The canonical SMILES for bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide is CC.CC.CC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.CON(C)C(C)=O.Cc1cc(C)cc(N(C(=O)OC(C)(C)C)c2nccc(-c3cscn3)n2)c1.Cc1cc(C)cc(N(C(=O)OC(C)(C)C)c2nccc(-c3cscn3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3cscn3)n2)c1.
What is the InChIKey of bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide?
The InChIKey is JRBYLPVHDSEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22N4O2S.C17H16N4OS.C15H14N4S.C4H9NO2.2C2H6/c2*1-13-8-14(2)10-15(9-13)24(19(25)26-20(3,4)5)18-21-7-6-16(23-18)17-11-27-12-22-17;1-10-6-11(2)8-13(7-10)19-17-18-5-4-14(21-17)15-9-23-16(20-15)12(3)22;1-10-5-11(2)7-12(6-10)18-15-16-4-3-13(19-15)14-8-20-9-17-14;1-4(6)5(2)7-3;2*1-2/h2*6-12H,1-5H3;4-9H,1-3H3,(H,18,19,21);3-9H,1-2H3,(H,16,18,19);1-3H3;2*1-2H3.
What are the key properties of bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide?
bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide has a molecular weight of 1535.02 g/mol, XLogP of 20.78, 14 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide is sourced from PubChem (CID 158998846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).