ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H25BrN6O3S — CID 136900007

IUPACethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H25BrN6O3S/c1-3-39-28(38)24-18(2)32-29-33-30(36-37(29)25(24)20-13-15-23(31)16-14-20)41-17-19-9-11-22(12-10-19)27-35-34-26(40-27)21-7-5-4-6-8-21/h4-16,25H,3,17H2,1-2H3,(H,32,33,36)/t25-/m1/s1
InChIKeyKIMSEBCDIYWYKH-RUZDIDTESA-N
MW629.54 g/mol
LogP6.90
Rot. Bonds8

About ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136900007) has the molecular formula C30H25BrN6O3S and a molecular weight of 629.54 g/mol. Its IUPAC name is ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136900007
Molecular FormulaC30H25BrN6O3S
Molecular Weight629.54 g/mol
Exact Mass628.09
IUPAC Nameethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H25BrN6O3S/c1-3-39-28(38)24-18(2)32-29-33-30(36-37(29)25(24)20-13-15-23(31)16-14-20)41-17-19-9-11-22(12-10-19)27-35-34-26(40-27)21-7-5-4-6-8-21/h4-16,25H,3,17H2,1-2H3,(H,32,33,36)/t25-/m1/s1
InChIKeyKIMSEBCDIYWYKH-RUZDIDTESA-N
XLogP6.90
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136900005
ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824338
ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936415
ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936456
ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135468930
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136910772
ethyl (7S)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135878559
ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878318
ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135670676
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4887247

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136900007) is ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KIMSEBCDIYWYKH-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25BrN6O3S/c1-3-39-28(38)24-18(2)32-29-33-30(36-37(29)25(24)20-13-15-23(31)16-14-20)41-17-19-9-11-22(12-10-19)27-35-34-26(40-27)21-7-5-4-6-8-21/h4-16,25H,3,17H2,1-2H3,(H,32,33,36)/t25-/m1/s1.
What are the key properties of ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 629.54 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136900007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).