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

C26H22N6O3 — CID 143921450

IUPACbenzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2-c2cccc(C(N)=O)c2)n2nnnc2N1
InChIInChI=1S/C26H22N6O3/c1-16-22(25(34)35-15-17-8-3-2-4-9-17)23(32-26(28-16)29-30-31-32)21-13-6-5-12-20(21)18-10-7-11-19(14-18)24(27)33/h2-14,23H,15H2,1H3,(H2,27,33)(H,28,29,31)/t23-/m1/s1
InChIKeyLQFYFIWGFSNXSZ-HSZRJFAPSA-N
MW466.50 g/mol
LogP3.47
Rot. Bonds6

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

benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 143921450) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID143921450
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Namebenzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2-c2cccc(C(N)=O)c2)n2nnnc2N1
InChIInChI=1S/C26H22N6O3/c1-16-22(25(34)35-15-17-8-3-2-4-9-17)23(32-26(28-16)29-30-31-32)21-13-6-5-12-20(21)18-10-7-11-19(14-18)24(27)33/h2-14,23H,15H2,1H3,(H2,27,33)(H,28,29,31)/t23-/m1/s1
InChIKeyLQFYFIWGFSNXSZ-HSZRJFAPSA-N
XLogP3.47
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 143921450) is benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2-c2cccc(C(N)=O)c2)n2nnnc2N1.
What is the InChIKey of benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LQFYFIWGFSNXSZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-16-22(25(34)35-15-17-8-3-2-4-9-17)23(32-26(28-16)29-30-31-32)21-13-6-5-12-20(21)18-10-7-11-19(14-18)24(27)33/h2-14,23H,15H2,1H3,(H2,27,33)(H,28,29,31)/t23-/m1/s1.
What are the key properties of benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 143921450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).