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

C24H22N6O3 — CID 90853887

IUPACbenzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2ccccc2-c2c(C)noc2C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N6O3/c1-14-21(23(31)32-13-17-9-5-4-6-10-17)22(30-24(25-14)26-28-29-30)19-12-8-7-11-18(19)20-15(2)27-33-16(20)3/h4-12,21-22H,13H2,1-3H3
InChIKeyOZDZGOFGXMIEEN-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.00
Rot. Bonds5

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

benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 90853887) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID90853887
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Namebenzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2ccccc2-c2c(C)noc2C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N6O3/c1-14-21(23(31)32-13-17-9-5-4-6-10-17)22(30-24(25-14)26-28-29-30)19-12-8-7-11-18(19)20-15(2)27-33-16(20)3/h4-12,21-22H,13H2,1-3H3
InChIKeyOZDZGOFGXMIEEN-UHFFFAOYSA-N
XLogP4.00
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 90853887) is benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=Nc2nnnn2C(c2ccccc2-c2c(C)noc2C)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OZDZGOFGXMIEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-14-21(23(31)32-13-17-9-5-4-6-10-17)22(30-24(25-14)26-28-29-30)19-12-8-7-11-18(19)20-15(2)27-33-16(20)3/h4-12,21-22H,13H2,1-3H3.
What are the key properties of benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 90853887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).