cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C33H40BrN5O5S — CID 135791514

IUPACcyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCN(CC)C(=O)COc1c(Br)cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIInChI=1S/C33H40BrN5O5S/c1-5-38(6-2)27(40)19-43-30-25(34)17-23(18-26(30)42-4)29-28(31(41)44-24-15-11-8-12-16-24)21(3)35-32-36-33(37-39(29)32)45-20-22-13-9-7-10-14-22/h7,9-10,13-14,17-18,24,29H,5-6,8,11-12,15-16,19-20H2,1-4H3,(H,35,36,37)
InChIKeyIYSXCDDOFPJNMC-UHFFFAOYSA-N
MW698.68 g/mol
LogP6.75
Rot. Bonds12

About cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791514) has the molecular formula C33H40BrN5O5S and a molecular weight of 698.68 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135791514
Molecular FormulaC33H40BrN5O5S
Molecular Weight698.68 g/mol
Exact Mass697.19
IUPAC Namecyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCN(CC)C(=O)COc1c(Br)cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIInChI=1S/C33H40BrN5O5S/c1-5-38(6-2)27(40)19-43-30-25(34)17-23(18-26(30)42-4)29-28(31(41)44-24-15-11-8-12-16-24)21(3)35-32-36-33(37-39(29)32)45-20-22-13-9-7-10-14-22/h7,9-10,13-14,17-18,24,29H,5-6,8,11-12,15-16,19-20H2,1-4H3,(H,35,36,37)
InChIKeyIYSXCDDOFPJNMC-UHFFFAOYSA-N
XLogP6.75
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791490
cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791614
cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791456
cyclohexyl 7-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791722
cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791710
2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-bromo-6-methoxyphenoxy]-N,N-diethylacetamide
CID 135664395
cyclohexyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791300
cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791560
cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791724
cyclohexyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791328
cyclohexyl 2-benzylsulfanyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791432
cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791436

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791514) is cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCN(CC)C(=O)COc1c(Br)cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1OC.
What is the InChIKey of cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IYSXCDDOFPJNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN5O5S/c1-5-38(6-2)27(40)19-43-30-25(34)17-23(18-26(30)42-4)29-28(31(41)44-24-15-11-8-12-16-24)21(3)35-32-36-33(37-39(29)32)45-20-22-13-9-7-10-14-22/h7,9-10,13-14,17-18,24,29H,5-6,8,11-12,15-16,19-20H2,1-4H3,(H,35,36,37).
What are the key properties of cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 698.68 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-benzylsulfanyl-7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).