propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H29BrN4O4S — CID 135806114

IUPACpropan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1cc(Br)c(OCC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C22H29BrN4O4S/c1-7-9-32-22-25-21-24-13(5)17(20(28)31-12(3)4)18(27(21)26-22)14-10-15(23)19(30-8-2)16(11-14)29-6/h10-12,18H,7-9H2,1-6H3,(H,24,25,26)
InChIKeyUQNJSCFRMASGSM-UHFFFAOYSA-N
MW525.47 g/mol
LogP5.19
Rot. Bonds9

About propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806114) has the molecular formula C22H29BrN4O4S and a molecular weight of 525.47 g/mol. Its IUPAC name is propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135806114
Molecular FormulaC22H29BrN4O4S
Molecular Weight525.47 g/mol
Exact Mass524.11
IUPAC Namepropan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1cc(Br)c(OCC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C22H29BrN4O4S/c1-7-9-32-22-25-21-24-13(5)17(20(28)31-12(3)4)18(27(21)26-22)14-10-15(23)19(30-8-2)16(11-14)29-6/h10-12,18H,7-9H2,1-6H3,(H,24,25,26)
InChIKeyUQNJSCFRMASGSM-UHFFFAOYSA-N
XLogP5.19
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694238
butyl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693624
propan-2-yl 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806123
methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806234
propan-2-yl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806263
propan-2-yl 2-butylsulfanyl-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694437
ethyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806109
ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806108
propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806131
7-(3-bromo-5-methoxy-4-propoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661062
propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664501
butyl 7-(3-bromo-4,5-diethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695874

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806114) is propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1cc(Br)c(OCC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UQNJSCFRMASGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O4S/c1-7-9-32-22-25-21-24-13(5)17(20(28)31-12(3)4)18(27(21)26-22)14-10-15(23)19(30-8-2)16(11-14)29-6/h10-12,18H,7-9H2,1-6H3,(H,24,25,26).
What are the key properties of propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 525.47 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).