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

C22H22N4O4 — CID 135515071

IUPACbenzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)c1OC
InChIInChI=1S/C22H22N4O4/c1-14-18(21(27)30-12-15-8-5-4-6-9-15)19(26-22(25-14)23-13-24-26)16-10-7-11-17(28-2)20(16)29-3/h4-11,13,19H,12H2,1-3H3,(H,23,24,25)
InChIKeyUMQUMRNAIIRWQF-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.33
Rot. Bonds6

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

benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135515071) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135515071
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namebenzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)c1OC
InChIInChI=1S/C22H22N4O4/c1-14-18(21(27)30-12-15-8-5-4-6-9-15)19(26-22(25-14)23-13-24-26)16-10-7-11-17(28-2)20(16)29-3/h4-11,13,19H,12H2,1-3H3,(H,23,24,25)
InChIKeyUMQUMRNAIIRWQF-UHFFFAOYSA-N
XLogP3.33
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135515071) is benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3ncnn32)c1OC.
What is the InChIKey of benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UMQUMRNAIIRWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-18(21(27)30-12-15-8-5-4-6-9-15)19(26-22(25-14)23-13-24-26)16-10-7-11-17(28-2)20(16)29-3/h4-11,13,19H,12H2,1-3H3,(H,23,24,25).
What are the key properties of benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135515071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).