cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C35H37FN4O4S — CID 135791669

IUPACcyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1OCCc1ccccc1
InChIInChI=1S/C35H37FN4O4S/c1-23-31(33(41)44-27-14-7-4-8-15-27)32(40-34(37-23)38-35(39-40)45-22-26-13-9-10-16-28(26)36)25-17-18-29(30(21-25)42-2)43-20-19-24-11-5-3-6-12-24/h3,5-6,9-13,16-18,21,27,32H,4,7-8,14-15,19-20,22H2,1-2H3,(H,37,38,39)
InChIKeyUFXLPONVGSLVBW-UHFFFAOYSA-N
MW628.77 g/mol
LogP7.50
Rot. Bonds11

About cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791669) has the molecular formula C35H37FN4O4S and a molecular weight of 628.77 g/mol. Its IUPAC name is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135791669
Molecular FormulaC35H37FN4O4S
Molecular Weight628.77 g/mol
Exact Mass628.25
IUPAC Namecyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1OCCc1ccccc1
InChIInChI=1S/C35H37FN4O4S/c1-23-31(33(41)44-27-14-7-4-8-15-27)32(40-34(37-23)38-35(39-40)45-22-26-13-9-10-16-28(26)36)25-17-18-29(30(21-25)42-2)43-20-19-24-11-5-3-6-12-24/h3,5-6,9-13,16-18,21,27,32H,4,7-8,14-15,19-20,22H2,1-2H3,(H,37,38,39)
InChIKeyUFXLPONVGSLVBW-UHFFFAOYSA-N
XLogP7.50
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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 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 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
4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135791632
cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791625
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 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 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
cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791639
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
cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791793
cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791779

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791669) is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)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-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1OCCc1ccccc1.
What is the InChIKey of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UFXLPONVGSLVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O4S/c1-23-31(33(41)44-27-14-7-4-8-15-27)32(40-34(37-23)38-35(39-40)45-22-26-13-9-10-16-28(26)36)25-17-18-29(30(21-25)42-2)43-20-19-24-11-5-3-6-12-24/h3,5-6,9-13,16-18,21,27,32H,4,7-8,14-15,19-20,22H2,1-2H3,(H,37,38,39).
What are the key properties of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 628.77 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).