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

C25H22N6O3S — CID 108772302

IUPACethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1Nc1nc2scc(-c3ccc(C)cc3)n2n1
InChIInChI=1S/C25H22N6O3S/c1-4-34-23(32)19-13-26-21(17-9-11-18(33-3)12-10-17)27-22(19)28-24-29-25-31(30-24)20(14-35-25)16-7-5-15(2)6-8-16/h5-14H,4H2,1-3H3,(H,26,27,28,30)
InChIKeyDWBSTATUADPJNC-UHFFFAOYSA-N
MW486.56 g/mol
LogP5.15
Rot. Bonds7

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

ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate (PubChem CID 108772302) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
PubChem CID108772302
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Nameethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1Nc1nc2scc(-c3ccc(C)cc3)n2n1
InChIInChI=1S/C25H22N6O3S/c1-4-34-23(32)19-13-26-21(17-9-11-18(33-3)12-10-17)27-22(19)28-24-29-25-31(30-24)20(14-35-25)16-7-5-15(2)6-8-16/h5-14H,4H2,1-3H3,(H,26,27,28,30)
InChIKeyDWBSTATUADPJNC-UHFFFAOYSA-N
XLogP5.15
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
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 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 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
CID 108772671
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108729059
4-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780595
ethyl 4-[(4-cyano-1-methylpyrazol-5-yl)amino]-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
CID 108775340
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
1-ethyl-3-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiourea
CID 108780813
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1Nc1nc2scc(-c3ccc(C)cc3)n2n1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is DWBSTATUADPJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-4-34-23(32)19-13-26-21(17-9-11-18(33-3)12-10-17)27-22(19)28-24-29-25-31(30-24)20(14-35-25)16-7-5-15(2)6-8-16/h5-14H,4H2,1-3H3,(H,26,27,28,30).
What are the key properties of ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 486.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108772302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).