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

C40H41BrClN5O3S — CID 135790692

IUPAC7-[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
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H41BrClN5O3S/c1-7-49-33-21-28(20-30(41)36(33)50-22-26-16-18-29(19-17-26)40(4,5)6)35-34(37(48)44-32-15-11-8-12-24(32)2)25(3)43-38-45-39(46-47(35)38)51-23-27-13-9-10-14-31(27)42/h8-21,35H,7,22-23H2,1-6H3,(H,44,48)(H,43,45,46)
InChIKeyHDFBKZNHOXTBBZ-UHFFFAOYSA-N
MW787.22 g/mol
LogP10.50
Rot. Bonds11

About 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

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 (PubChem CID 135790692) has the molecular formula C40H41BrClN5O3S and a molecular weight of 787.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID135790692
Molecular FormulaC40H41BrClN5O3S
Molecular Weight787.22 g/mol
Exact Mass785.18
IUPAC Name7-[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
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H41BrClN5O3S/c1-7-49-33-21-28(20-30(41)36(33)50-22-26-16-18-29(19-17-26)40(4,5)6)35-34(37(48)44-32-15-11-8-12-24(32)2)25(3)43-38-45-39(46-47(35)38)51-23-27-13-9-10-14-31(27)42/h8-21,35H,7,22-23H2,1-6H3,(H,44,48)(H,43,45,46)
InChIKeyHDFBKZNHOXTBBZ-UHFFFAOYSA-N
XLogP10.50
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.22
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135664658
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
butyl 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135790428
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
7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661681
7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791151
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
methyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664515
7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664233
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
7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is HDFBKZNHOXTBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41BrClN5O3S/c1-7-49-33-21-28(20-30(41)36(33)50-22-26-16-18-29(19-17-26)40(4,5)6)35-34(37(48)44-32-15-11-8-12-24(32)2)25(3)43-38-45-39(46-47(35)38)51-23-27-13-9-10-14-31(27)42/h8-21,35H,7,22-23H2,1-6H3,(H,44,48)(H,43,45,46).
What are the key properties of 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?
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 has a molecular weight of 787.22 g/mol, XLogP of 10.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135790692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).