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

C21H27BrN4O4S — CID 135806234

IUPACmethyl 7-(3-bromo-4,5-diethoxyphenyl)-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(OCC)c1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C21H27BrN4O4S/c1-6-9-31-21-24-20-23-12(4)16(19(27)28-5)17(26(20)25-21)13-10-14(22)18(30-8-3)15(11-13)29-7-2/h10-11,17H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyQKHRNNWSKWQLEX-UHFFFAOYSA-N
MW511.44 g/mol
LogP4.80
Rot. Bonds9

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

methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806234) has the molecular formula C21H27BrN4O4S and a molecular weight of 511.44 g/mol. Its IUPAC name is methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135806234
Molecular FormulaC21H27BrN4O4S
Molecular Weight511.44 g/mol
Exact Mass510.09
IUPAC Namemethyl 7-(3-bromo-4,5-diethoxyphenyl)-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(OCC)c1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C21H27BrN4O4S/c1-6-9-31-21-24-20-23-12(4)16(19(27)28-5)17(26(20)25-21)13-10-14(22)18(30-8-3)15(11-13)29-7-2/h10-11,17H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyQKHRNNWSKWQLEX-UHFFFAOYSA-N
XLogP4.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-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

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-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806114
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
ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806253
methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695168
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
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
1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135806230
7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661593
7-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807707
methyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664515
7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661518

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(3-bromo-4,5-diethoxyphenyl)-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(OCC)c1)C(C(=O)OC)=C(C)N2.
What is the InChIKey of methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QKHRNNWSKWQLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O4S/c1-6-9-31-21-24-20-23-12(4)16(19(27)28-5)17(26(20)25-21)13-10-14(22)18(30-8-3)15(11-13)29-7-2/h10-11,17H,6-9H2,1-5H3,(H,23,24,25).
What are the key properties of methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 511.44 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).