cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C34H40ClN5O6S — CID 135791355

IUPACcyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C34H40ClN5O6S/c1-3-44-28-19-23(13-14-27(28)45-20-29(41)39-15-17-43-18-16-39)31-30(32(42)46-25-10-5-4-6-11-25)22(2)36-33-37-34(38-40(31)33)47-21-24-9-7-8-12-26(24)35/h7-9,12-14,19,25,31H,3-6,10-11,15-18,20-21H2,1-2H3,(H,36,37,38)
InChIKeyAJJSRRKDEJWQIX-UHFFFAOYSA-N
MW682.24 g/mol
LogP6.02
Rot. Bonds11

About cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791355) has the molecular formula C34H40ClN5O6S and a molecular weight of 682.24 g/mol. Its IUPAC name is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135791355
Molecular FormulaC34H40ClN5O6S
Molecular Weight682.24 g/mol
Exact Mass681.24
IUPAC Namecyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C34H40ClN5O6S/c1-3-44-28-19-23(13-14-27(28)45-20-29(41)39-15-17-43-18-16-39)31-30(32(42)46-25-10-5-4-6-11-25)22(2)36-33-37-34(38-40(31)33)47-21-24-9-7-8-12-26(24)35/h7-9,12-14,19,25,31H,3-6,10-11,15-18,20-21H2,1-2H3,(H,36,37,38)
InChIKeyAJJSRRKDEJWQIX-UHFFFAOYSA-N
XLogP6.02
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.24
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone
CID 135664687
cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791693
cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791335
2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 135663919
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664974
cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791271
cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791254
benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663580
cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791225
cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791761
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664933
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663391

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791355) is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AJJSRRKDEJWQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O6S/c1-3-44-28-19-23(13-14-27(28)45-20-29(41)39-15-17-43-18-16-39)31-30(32(42)46-25-10-5-4-6-11-25)22(2)36-33-37-34(38-40(31)33)47-21-24-9-7-8-12-26(24)35/h7-9,12-14,19,25,31H,3-6,10-11,15-18,20-21H2,1-2H3,(H,36,37,38).
What are the key properties of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 682.24 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).