benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C26H20N6O2 — CID 90754040

IUPACbenzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2ccccc2-c2ccccc2C#N)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H20N6O2/c1-17-23(25(33)34-16-18-9-3-2-4-10-18)24(32-26(28-17)29-30-31-32)22-14-8-7-13-21(22)20-12-6-5-11-19(20)15-27/h2-14,23-24H,16H2,1H3
InChIKeyQJVMBRGBABSXEJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.27
Rot. Bonds5

About benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 90754040) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID90754040
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Namebenzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2ccccc2-c2ccccc2C#N)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H20N6O2/c1-17-23(25(33)34-16-18-9-3-2-4-10-18)24(32-26(28-17)29-30-31-32)22-14-8-7-13-21(22)20-12-6-5-11-19(20)15-27/h2-14,23-24H,16H2,1H3
InChIKeyQJVMBRGBABSXEJ-UHFFFAOYSA-N
XLogP4.27
TPSA106.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 90754040) is benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=Nc2nnnn2C(c2ccccc2-c2ccccc2C#N)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QJVMBRGBABSXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c1-17-23(25(33)34-16-18-9-3-2-4-10-18)24(32-26(28-17)29-30-31-32)22-14-8-7-13-21(22)20-12-6-5-11-19(20)15-27/h2-14,23-24H,16H2,1H3.
What are the key properties of benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 90754040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).