ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H21BrN4O3 — CID 3572056

IUPACethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2OC)n2ncnc2N1
InChIInChI=1S/C18H21BrN4O3/c1-4-6-13-15(17(24)26-5-2)16(23-18(22-13)20-10-21-23)12-9-11(19)7-8-14(12)25-3/h7-10,16H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyZGSZOCMKFHLQLR-UHFFFAOYSA-N
MW421.30 g/mol
LogP3.68
Rot. Bonds6

About ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3572056) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3572056
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Nameethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2OC)n2ncnc2N1
InChIInChI=1S/C18H21BrN4O3/c1-4-6-13-15(17(24)26-5-2)16(23-18(22-13)20-10-21-23)12-9-11(19)7-8-14(12)25-3/h7-10,16H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyZGSZOCMKFHLQLR-UHFFFAOYSA-N
XLogP3.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690520
ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690519
ethyl (7R)-7-(2-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611642
butyl 7-(5-bromo-2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805712
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147
ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140762
ethyl 7-(3-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160686
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4860390
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611639
ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1178894
ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140805

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3572056) is ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2OC)n2ncnc2N1.
What is the InChIKey of ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZGSZOCMKFHLQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-4-6-13-15(17(24)26-5-2)16(23-18(22-13)20-10-21-23)12-9-11(19)7-8-14(12)25-3/h7-10,16H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 421.30 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3572056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).