tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate

C23H27N5O3S — CID 58974686

IUPACtert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)OC(C)(C)C)s3)n2)c1
InChIInChI=1S/C23H27N5O3S/c1-13-9-14(2)11-16(10-13)27-22-24-8-7-17(28-22)21-26-15(3)19(32-21)20(30)25-12-18(29)31-23(4,5)6/h7-11H,12H2,1-6H3,(H,25,30)(H,24,27,28)
InChIKeyNLHDRYRSJQXHDR-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate

tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate (PubChem CID 58974686) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
PubChem CID58974686
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Nametert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)OC(C)(C)C)s3)n2)c1
InChIInChI=1S/C23H27N5O3S/c1-13-9-14(2)11-16(10-13)27-22-24-8-7-17(28-22)21-26-15(3)19(32-21)20(30)25-12-18(29)31-23(4,5)6/h7-11H,12H2,1-6H3,(H,25,30)(H,24,27,28)
InChIKeyNLHDRYRSJQXHDR-UHFFFAOYSA-N
XLogP4.34
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate (CID 58974686) is tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)OC(C)(C)C)s3)n2)c1.
What is the InChIKey of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
The InChIKey is NLHDRYRSJQXHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-13-9-14(2)11-16(10-13)27-22-24-8-7-17(28-22)21-26-15(3)19(32-21)20(30)25-12-18(29)31-23(4,5)6/h7-11H,12H2,1-6H3,(H,25,30)(H,24,27,28).
What are the key properties of tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate has a molecular weight of 453.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 58974686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).