benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C26H20N6O2 — CID 143740333

IUPACbenzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2-c2cccc(C#N)c2)n2nnnc2N1
InChIInChI=1S/C26H20N6O2/c1-17-23(25(33)34-16-18-8-3-2-4-9-18)24(32-26(28-17)29-30-31-32)22-13-6-5-12-21(22)20-11-7-10-19(14-20)15-27/h2-14,24H,16H2,1H3,(H,28,29,31)/t24-/m1/s1
InChIKeyZLIFOOQTVHPERS-XMMPIXPASA-N
MW448.49 g/mol
LogP4.24
Rot. Bonds5

About benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 143740333) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID143740333
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Namebenzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2-c2cccc(C#N)c2)n2nnnc2N1
InChIInChI=1S/C26H20N6O2/c1-17-23(25(33)34-16-18-8-3-2-4-9-18)24(32-26(28-17)29-30-31-32)22-13-6-5-12-21(22)20-11-7-10-19(14-20)15-27/h2-14,24H,16H2,1H3,(H,28,29,31)/t24-/m1/s1
InChIKeyZLIFOOQTVHPERS-XMMPIXPASA-N
XLogP4.24
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 143740333) is benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2-c2cccc(C#N)c2)n2nnnc2N1.
What is the InChIKey of benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZLIFOOQTVHPERS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20N6O2/c1-17-23(25(33)34-16-18-8-3-2-4-9-18)24(32-26(28-17)29-30-31-32)22-13-6-5-12-21(22)20-11-7-10-19(14-20)15-27/h2-14,24H,16H2,1H3,(H,28,29,31)/t24-/m1/s1.
What are the key properties of benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 143740333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).