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

C33H31Cl2FN4O3S — CID 135791776

IUPACcyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C33H31Cl2FN4O3S/c1-20-29(31(41)43-26-8-3-2-4-9-26)30(21-12-15-25(16-13-21)42-18-22-11-14-24(34)17-27(22)35)40-32(37-20)38-33(39-40)44-19-23-7-5-6-10-28(23)36/h5-7,10-17,26,30H,2-4,8-9,18-19H2,1H3,(H,37,38,39)
InChIKeyNMVQZYHZCYKSER-UHFFFAOYSA-N
MW653.61 g/mol
LogP8.76
Rot. Bonds9

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

cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791776) has the molecular formula C33H31Cl2FN4O3S and a molecular weight of 653.61 g/mol. Its IUPAC name is cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135791776
Molecular FormulaC33H31Cl2FN4O3S
Molecular Weight653.61 g/mol
Exact Mass652.15
IUPAC Namecyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C33H31Cl2FN4O3S/c1-20-29(31(41)43-26-8-3-2-4-9-26)30(21-12-15-25(16-13-21)42-18-22-11-14-24(34)17-27(22)35)40-32(37-20)38-33(39-40)44-19-23-7-5-6-10-28(23)36/h5-7,10-17,26,30H,2-4,8-9,18-19H2,1H3,(H,37,38,39)
InChIKeyNMVQZYHZCYKSER-UHFFFAOYSA-N
XLogP8.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.61
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

cyclohexyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791796
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
cyclohexyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791368
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-[(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 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
methyl 7-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792279
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-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791366
benzyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135790811
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-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791225

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791776) is cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NMVQZYHZCYKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O3S/c1-20-29(31(41)43-26-8-3-2-4-9-26)30(21-12-15-25(16-13-21)42-18-22-11-14-24(34)17-27(22)35)40-32(37-20)38-33(39-40)44-19-23-7-5-6-10-28(23)36/h5-7,10-17,26,30H,2-4,8-9,18-19H2,1H3,(H,37,38,39).
What are the key properties of cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 653.61 g/mol, XLogP of 8.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).