2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C56H62N14O4S3 — CID 161496981

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N(C)C)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(COCCO)s3)n2)c1
InChIInChI=1S/C19H21N5OS.C19H22N4O2S.C18H19N5OS/c1-11-8-12(2)10-14(9-11)22-19-20-7-6-15(23-19)17-21-13(3)16(26-17)18(25)24(4)5;1-12-8-13(2)10-15(9-12)22-19-20-5-4-16(23-19)18-21-14(3)17(26-18)11-25-7-6-24;1-10-7-11(2)9-13(8-10)22-18-20-6-5-14(23-18)17-21-12(3)15(25-17)16(24)19-4/h6-10H,1-5H3,(H,20,22,23);4-5,8-10,24H,6-7,11H2,1-3H3,(H,20,22,23);5-9H,1-4H3,(H,19,24)(H,20,22,23)
InChIKeyWGINCXNXXAHPSC-UHFFFAOYSA-N
MW1091.41 g/mol
LogP11.38
Rot. Bonds15

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 161496981) has the molecular formula C56H62N14O4S3 and a molecular weight of 1091.41 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID161496981
Molecular FormulaC56H62N14O4S3
Molecular Weight1091.41 g/mol
Exact Mass1090.42
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N(C)C)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(COCCO)s3)n2)c1
InChIInChI=1S/C19H21N5OS.C19H22N4O2S.C18H19N5OS/c1-11-8-12(2)10-14(9-11)22-19-20-7-6-15(23-19)17-21-13(3)16(26-17)18(25)24(4)5;1-12-8-13(2)10-15(9-12)22-19-20-5-4-16(23-19)18-21-14(3)17(26-18)11-25-7-6-24;1-10-7-11(2)9-13(8-10)22-18-20-6-5-14(23-18)17-21-12(3)15(25-17)16(24)19-4/h6-10H,1-5H3,(H,20,22,23);4-5,8-10,24H,6-7,11H2,1-3H3,(H,20,22,23);5-9H,1-4H3,(H,19,24)(H,20,22,23)
InChIKeyWGINCXNXXAHPSC-UHFFFAOYSA-N
XLogP11.38
TPSA230.97 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.41
LogP ≤ 511.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

4-[5-(diethylaminomethyl)-4-methyl-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethanol;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethoxy]ethanol;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 157113084
2-[4-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperazin-1-yl]ethanol;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-(ethoxymethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(methoxymethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 157267065
4-[5-(diethylaminomethyl)-4-methyl-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethanol;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methylamino]ethoxy]ethanol;ethyl 4-methyl-2-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxylate
CID 157528179
2-[2-(3,5-Dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 158336843
N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide;4-[5-(anilinomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine
CID 159834520
tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 161216994
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-methyl-1,3-thiazole-5-carboxamide;[3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]methanol
CID 161969234

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 161496981) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is CNC(=O)c1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N(C)C)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(COCCO)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is WGINCXNXXAHPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.C19H22N4O2S.C18H19N5OS/c1-11-8-12(2)10-14(9-11)22-19-20-7-6-15(23-19)17-21-13(3)16(26-17)18(25)24(4)5;1-12-8-13(2)10-15(9-12)22-19-20-5-4-16(23-19)18-21-14(3)17(26-18)11-25-7-6-24;1-10-7-11(2)9-13(8-10)22-18-20-6-5-14(23-18)17-21-12(3)15(25-17)16(24)19-4/h6-10H,1-5H3,(H,20,22,23);4-5,8-10,24H,6-7,11H2,1-3H3,(H,20,22,23);5-9H,1-4H3,(H,19,24)(H,20,22,23).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 1091.41 g/mol, XLogP of 11.38, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methoxy]ethanol;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 161496981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).