tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate

C22H27N5O2S — CID 11418872

IUPACtert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate
SMILESCc1cc(C)cc(Nc2nccc(-c3csc(CNCC(=O)OC(C)(C)C)n3)n2)c1
InChIInChI=1S/C22H27N5O2S/c1-14-8-15(2)10-16(9-14)25-21-24-7-6-17(27-21)18-13-30-19(26-18)11-23-12-20(28)29-22(3,4)5/h6-10,13,23H,11-12H2,1-5H3,(H,24,25,27)
InChIKeyPSOZCQRPXWHBTA-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.39
Rot. Bonds7

About tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate

tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate (PubChem CID 11418872) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate
PubChem CID11418872
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Nametert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate
SMILESCc1cc(C)cc(Nc2nccc(-c3csc(CNCC(=O)OC(C)(C)C)n3)n2)c1
InChIInChI=1S/C22H27N5O2S/c1-14-8-15(2)10-16(9-14)25-21-24-7-6-17(27-21)18-13-30-19(26-18)11-23-12-20(28)29-22(3,4)5/h6-10,13,23H,11-12H2,1-5H3,(H,24,25,27)
InChIKeyPSOZCQRPXWHBTA-UHFFFAOYSA-N
XLogP4.39
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate with MolForge

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Related Compounds

(3-Aminomethyl-phenyl)-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-yl]-amine
CID 10042059
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
(3-Aminomethyl-phenyl)-[4-(2-ethylamino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-amine
CID 11724828
N-(3,5-dimethylphenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9856983
4-(thiazol-2-yl)-N-m-tolylpyrimidin-2-amine
CID 20741385
(2-(2-(3-Methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44589517
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44590205
2-(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)-4-methylthiazol-5-yl)ethanol
CID 44593470
N-(3,5-dimethylphenyl)-4-(4-methylthiazol-2-yl)pyrimidin-2-amine
CID 44593471
N-(3-methyl-5-(trifluoromethyl)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44593472
N-{3-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 877511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate (CID 11418872) is tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate is Cc1cc(C)cc(Nc2nccc(-c3csc(CNCC(=O)OC(C)(C)C)n3)n2)c1.
What is the InChIKey of tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate?
The InChIKey is PSOZCQRPXWHBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-8-15(2)10-16(9-14)25-21-24-7-6-17(27-21)18-13-30-19(26-18)11-23-12-20(28)29-22(3,4)5/h6-10,13,23H,11-12H2,1-5H3,(H,24,25,27).
What are the key properties of tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate?
tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate has a molecular weight of 425.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate is sourced from PubChem (CID 11418872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).