ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H18F2N4O4S — CID 667004

IUPACethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1cc(F)cc(F)c1
InChIInChI=1S/C18H18F2N4O4S/c1-4-28-16(26)14-9(2)21-17-22-18(29-8-13(25)27-3)23-24(17)15(14)10-5-11(19)7-12(20)6-10/h5-7,15H,4,8H2,1-3H3,(H,21,22,23)
InChIKeyDKKOAOFAAGOJIO-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.67
Rot. Bonds6

About ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 667004) has the molecular formula C18H18F2N4O4S and a molecular weight of 424.43 g/mol. Its IUPAC name is ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID667004
Molecular FormulaC18H18F2N4O4S
Molecular Weight424.43 g/mol
Exact Mass424.10
IUPAC Nameethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1cc(F)cc(F)c1
InChIInChI=1S/C18H18F2N4O4S/c1-4-28-16(26)14-9(2)21-17-22-18(29-8-13(25)27-3)23-24(17)15(14)10-5-11(19)7-12(20)6-10/h5-7,15H,4,8H2,1-3H3,(H,21,22,23)
InChIKeyDKKOAOFAAGOJIO-UHFFFAOYSA-N
XLogP2.67
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
2-Methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666742
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
Ethyl 7-[4-(methoxycarbonyl)phenyl]-5-methyl-2-(methylsulfanyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3235977
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
ethyl 1-methyl-6-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3800235
methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3950273
Isopropyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4086083
Ethyl 7-(4-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4458439
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Methyl 5-ethyl-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4919548
2-Methoxyethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666493

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 667004) is ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is DKKOAOFAAGOJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O4S/c1-4-28-16(26)14-9(2)21-17-22-18(29-8-13(25)27-3)23-24(17)15(14)10-5-11(19)7-12(20)6-10/h5-7,15H,4,8H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,5-difluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 667004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).