ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H21FN6O3S — CID 50752481

IUPACethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)Nc2nc(C)cs2)c2ncnn2C1c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O3S/c1-4-31-19(30)17-13(3)27(9-16(29)26-20-25-12(2)10-32-20)21-23-11-24-28(21)18(17)14-5-7-15(22)8-6-14/h5-8,10-11,18H,4,9H2,1-3H3,(H,25,26,29)
InChIKeyMABHWVYSXDWNFG-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.07
Rot. Bonds6

About ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 50752481) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID50752481
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Nameethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)Nc2nc(C)cs2)c2ncnn2C1c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O3S/c1-4-31-19(30)17-13(3)27(9-16(29)26-20-25-12(2)10-32-20)21-23-11-24-28(21)18(17)14-5-7-15(22)8-6-14/h5-8,10-11,18H,4,9H2,1-3H3,(H,25,26,29)
InChIKeyMABHWVYSXDWNFG-UHFFFAOYSA-N
XLogP3.07
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 50752481) is ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)Nc2nc(C)cs2)c2ncnn2C1c1ccc(F)cc1.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MABHWVYSXDWNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-4-31-19(30)17-13(3)27(9-16(29)26-20-25-12(2)10-32-20)21-23-11-24-28(21)18(17)14-5-7-15(22)8-6-14/h5-8,10-11,18H,4,9H2,1-3H3,(H,25,26,29).
What are the key properties of ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 50752481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).