benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H30N4O4 — CID 135825603

IUPACbenzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)cc1OCC
InChIInChI=1S/C26H30N4O4/c1-4-6-14-33-21-13-12-20(15-22(21)32-5-2)24-23(18(3)29-26-27-17-28-30(24)26)25(31)34-16-19-10-8-7-9-11-19/h7-13,15,17,24H,4-6,14,16H2,1-3H3,(H,27,28,29)
InChIKeyBZTBCHRWQGGAMP-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.89
Rot. Bonds10

About benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825603) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135825603
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namebenzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)cc1OCC
InChIInChI=1S/C26H30N4O4/c1-4-6-14-33-21-13-12-20(15-22(21)32-5-2)24-23(18(3)29-26-27-17-28-30(24)26)25(31)34-16-19-10-8-7-9-11-19/h7-13,15,17,24H,4-6,14,16H2,1-3H3,(H,27,28,29)
InChIKeyBZTBCHRWQGGAMP-UHFFFAOYSA-N
XLogP4.89
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825614
benzyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825447
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846
ethyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825568
benzyl 7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825377
benzyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790854
methyl 7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5061563
propyl 7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825557
benzyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825281
butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805652
methyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1187717
N-benzyl-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578789

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135825603) is benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)cc1OCC.
What is the InChIKey of benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BZTBCHRWQGGAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-4-6-14-33-21-13-12-20(15-22(21)32-5-2)24-23(18(3)29-26-27-17-28-30(24)26)25(31)34-16-19-10-8-7-9-11-19/h7-13,15,17,24H,4-6,14,16H2,1-3H3,(H,27,28,29).
What are the key properties of benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).