ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate

C24H20N6O2S — CID 108772254

IUPACethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C24H20N6O2S/c1-3-32-22(31)18-13-25-20(17-11-7-8-15(2)12-17)26-21(18)27-23-28-24-30(29-23)19(14-33-24)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,25,26,27,29)
InChIKeyAYQILNHFHSOZQH-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.14
Rot. Bonds6

About ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate

ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate (PubChem CID 108772254) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
PubChem CID108772254
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Nameethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C24H20N6O2S/c1-3-32-22(31)18-13-25-20(17-11-7-8-15(2)12-17)26-21(18)27-23-28-24-30(29-23)19(14-33-24)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,25,26,27,29)
InChIKeyAYQILNHFHSOZQH-UHFFFAOYSA-N
XLogP5.14
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108772217
ethyl 4-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108776559
ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
CID 108772302
ethyl 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-phenylpyrimidine-5-carboxylate
CID 108772518
ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
CID 108772671
ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108777791
ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108777741
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108775725
ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108778745
N-methyl-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 116829136

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate (CID 108772254) is ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc2scc(-c3ccccc3)n2n1.
What is the InChIKey of ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is AYQILNHFHSOZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-3-32-22(31)18-13-25-20(17-11-7-8-15(2)12-17)26-21(18)27-23-28-24-30(29-23)19(14-33-24)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,25,26,27,29).
What are the key properties of ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 456.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108772254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).