N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

C21H27Cl2N5S — CID 90185106

IUPACN'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cnc(C)nc3)cs2)cc1C.Cl.Cl
InChIInChI=1S/C21H25N5S.2ClH/c1-6-26(5)13-24-19-8-14(2)17(7-15(19)3)9-21-25-20(12-27-21)18-10-22-16(4)23-11-18;;/h7-8,10-13H,6,9H2,1-5H3;2*1H/b24-13+;;
InChIKeyUPSIBUWRTAQTFD-QWCQITGJSA-N
MW452.46 g/mol
LogP5.57
Rot. Bonds6

About N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 90185106) has the molecular formula C21H27Cl2N5S and a molecular weight of 452.46 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
PubChem CID90185106
Molecular FormulaC21H27Cl2N5S
Molecular Weight452.46 g/mol
Exact Mass451.14
IUPAC NameN'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cnc(C)nc3)cs2)cc1C.Cl.Cl
InChIInChI=1S/C21H25N5S.2ClH/c1-6-26(5)13-24-19-8-14(2)17(7-15(19)3)9-21-25-20(12-27-21)18-10-22-16(4)23-11-18;;/h7-8,10-13H,6,9H2,1-5H3;2*1H/b24-13+;;
InChIKeyUPSIBUWRTAQTFD-QWCQITGJSA-N
XLogP5.57
TPSA54.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71250695
N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71493914
N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride
CID 90185197
N'-[4-[[4-(2,3-dihydropyrazin-5-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163736430
N-ethyl-N'-[4-[[4-(2-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90185171
4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylaniline;N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 160872316
N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 90185190
N-ethyl-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 90185005
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride
CID 90185071
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate
CID 71250691
4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 159531025
N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 174792870

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 90185106) is N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3cnc(C)nc3)cs2)cc1C.Cl.Cl.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The InChIKey is UPSIBUWRTAQTFD-QWCQITGJSA-N. The full InChI is InChI=1S/C21H25N5S.2ClH/c1-6-26(5)13-24-19-8-14(2)17(7-15(19)3)9-21-25-20(12-27-21)18-10-22-16(4)23-11-18;;/h7-8,10-13H,6,9H2,1-5H3;2*1H/b24-13+;;.
What are the key properties of N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 452.46 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 90185106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).