benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C25H21N5O3 — CID 91154312

IUPACbenzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2cccc(Oc3ccccc3)c2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21N5O3/c1-17-22(24(31)32-16-18-9-4-2-5-10-18)23(30-25(26-17)27-28-29-30)19-11-8-14-21(15-19)33-20-12-6-3-7-13-20/h2-15,22-23H,16H2,1H3
InChIKeyTZIHBOLCXWEADM-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.52
Rot. Bonds6

About benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 91154312) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID91154312
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Namebenzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2cccc(Oc3ccccc3)c2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21N5O3/c1-17-22(24(31)32-16-18-9-4-2-5-10-18)23(30-25(26-17)27-28-29-30)19-11-8-14-21(15-19)33-20-12-6-3-7-13-20/h2-15,22-23H,16H2,1H3
InChIKeyTZIHBOLCXWEADM-UHFFFAOYSA-N
XLogP4.52
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 91154312) is benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=Nc2nnnn2C(c2cccc(Oc3ccccc3)c2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is TZIHBOLCXWEADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-17-22(24(31)32-16-18-9-4-2-5-10-18)23(30-25(26-17)27-28-29-30)19-11-8-14-21(15-19)33-20-12-6-3-7-13-20/h2-15,22-23H,16H2,1H3.
What are the key properties of benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 91154312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).