4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C24H22N6O3 — CID 173137941

IUPAC4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2-c2c(C)noc2C)n2nnnc2N1Cc1ccccc1
InChIInChI=1S/C24H22N6O3/c1-14-20(16(3)33-26-14)18-11-7-8-12-19(18)22-21(23(31)32)15(2)29(24-25-27-28-30(22)24)13-17-9-5-4-6-10-17/h4-12,22H,13H2,1-3H3,(H,31,32)
InChIKeyMYWFWZSCHUKGBC-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.91
Rot. Bonds5

About 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 173137941) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID173137941
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2-c2c(C)noc2C)n2nnnc2N1Cc1ccccc1
InChIInChI=1S/C24H22N6O3/c1-14-20(16(3)33-26-14)18-11-7-8-12-19(18)22-21(23(31)32)15(2)29(24-25-27-28-30(22)24)13-17-9-5-4-6-10-17/h4-12,22H,13H2,1-3H3,(H,31,32)
InChIKeyMYWFWZSCHUKGBC-UHFFFAOYSA-N
XLogP3.91
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 173137941) is 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=C(C(=O)O)C(c2ccccc2-c2c(C)noc2C)n2nnnc2N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is MYWFWZSCHUKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-14-20(16(3)33-26-14)18-11-7-8-12-19(18)22-21(23(31)32)15(2)29(24-25-27-28-30(22)24)13-17-9-5-4-6-10-17/h4-12,22H,13H2,1-3H3,(H,31,32).
What are the key properties of 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 173137941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).