7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C38H37BrClN5O3S — CID 135664597

IUPAC7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C38H37BrClN5O3S/c1-5-47-32-21-28(20-29(39)35(32)48-19-18-26-13-7-6-8-14-26)34-33(36(46)42-31-17-11-12-23(2)24(31)3)25(4)41-37-43-38(44-45(34)37)49-22-27-15-9-10-16-30(27)40/h6-17,20-21,34H,5,18-19,22H2,1-4H3,(H,42,46)(H,41,43,44)
InChIKeyJVHIYQFWCWUOGI-UHFFFAOYSA-N
MW759.17 g/mol
LogP9.55
Rot. Bonds12

About 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135664597) has the molecular formula C38H37BrClN5O3S and a molecular weight of 759.17 g/mol. Its IUPAC name is 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135664597
Molecular FormulaC38H37BrClN5O3S
Molecular Weight759.17 g/mol
Exact Mass757.15
IUPAC Name7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C38H37BrClN5O3S/c1-5-47-32-21-28(20-29(39)35(32)48-19-18-26-13-7-6-8-14-26)34-33(36(46)42-31-17-11-12-23(2)24(31)3)25(4)41-37-43-38(44-45(34)37)49-22-27-15-9-10-16-30(27)40/h6-17,20-21,34H,5,18-19,22H2,1-4H3,(H,42,46)(H,41,43,44)
InChIKeyJVHIYQFWCWUOGI-UHFFFAOYSA-N
XLogP9.55
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.17
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664580
7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661514
7-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664162
7-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791127
2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663568
7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664488
7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664538
7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790692
7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661579
7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791123
7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664477
7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661469

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135664597) is 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCCc1ccccc1.
What is the InChIKey of 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JVHIYQFWCWUOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BrClN5O3S/c1-5-47-32-21-28(20-29(39)35(32)48-19-18-26-13-7-6-8-14-26)34-33(36(46)42-31-17-11-12-23(2)24(31)3)25(4)41-37-43-38(44-45(34)37)49-22-27-15-9-10-16-30(27)40/h6-17,20-21,34H,5,18-19,22H2,1-4H3,(H,42,46)(H,41,43,44).
What are the key properties of 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 759.17 g/mol, XLogP of 9.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135664597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).