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

C36H42BrN5O3S — CID 135661681

IUPAC7-[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
SMILESCCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H42BrN5O3S/c1-9-44-29-19-25(18-27(37)32(29)45-20-24-14-16-26(17-15-24)36(6,7)8)31-30(33(43)39-28-13-11-12-21(3)22(28)4)23(5)38-34-40-35(46-10-2)41-42(31)34/h11-19,31H,9-10,20H2,1-8H3,(H,39,43)(H,38,40,41)
InChIKeyWITZOURASBRDBW-UHFFFAOYSA-N
MW704.74 g/mol
LogP8.97
Rot. Bonds10

About 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

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 (PubChem CID 135661681) has the molecular formula C36H42BrN5O3S and a molecular weight of 704.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID135661681
Molecular FormulaC36H42BrN5O3S
Molecular Weight704.74 g/mol
Exact Mass703.22
IUPAC Name7-[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
SMILESCCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H42BrN5O3S/c1-9-44-29-19-25(18-27(37)32(29)45-20-24-14-16-26(17-15-24)36(6,7)8)31-30(33(43)39-28-13-11-12-21(3)22(28)4)23(5)38-34-40-35(46-10-2)41-42(31)34/h11-19,31H,9-10,20H2,1-8H3,(H,39,43)(H,38,40,41)
InChIKeyWITZOURASBRDBW-UHFFFAOYSA-N
XLogP8.97
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661504
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-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661426
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
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661139
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-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-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-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661491
7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662008
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806339
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is WITZOURASBRDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BrN5O3S/c1-9-44-29-19-25(18-27(37)32(29)45-20-24-14-16-26(17-15-24)36(6,7)8)31-30(33(43)39-28-13-11-12-21(3)22(28)4)23(5)38-34-40-35(46-10-2)41-42(31)34/h11-19,31H,9-10,20H2,1-8H3,(H,39,43)(H,38,40,41).
What are the key properties of 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?
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 has a molecular weight of 704.74 g/mol, XLogP of 8.97, 10 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]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).