5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C25H21N5O3 — CID 91103414

IUPAC5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2ccccc2-c2ccc(OCc3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C25H21N5O3/c1-16-22(24(31)32)23(30-25(26-16)27-28-29-30)21-10-6-5-9-20(21)18-11-13-19(14-12-18)33-15-17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3,(H,31,32)
InChIKeyRYXNRTSDWZACIY-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.32
Rot. Bonds6

About 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 91103414) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID91103414
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2ccccc2-c2ccc(OCc3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C25H21N5O3/c1-16-22(24(31)32)23(30-25(26-16)27-28-29-30)21-10-6-5-9-20(21)18-11-13-19(14-12-18)33-15-17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3,(H,31,32)
InChIKeyRYXNRTSDWZACIY-UHFFFAOYSA-N
XLogP4.32
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 91103414) is 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=Nc2nnnn2C(c2ccccc2-c2ccc(OCc3ccccc3)cc2)C1C(=O)O.
What is the InChIKey of 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is RYXNRTSDWZACIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-16-22(24(31)32)23(30-25(26-16)27-28-29-30)21-10-6-5-9-20(21)18-11-13-19(14-12-18)33-15-17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3,(H,31,32).
What are the key properties of 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 439.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91103414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).