7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C14H13N5O4 — CID 91078121

IUPAC7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2cccc3c2OCCO3)C1C(=O)O
InChIInChI=1S/C14H13N5O4/c1-7-10(13(20)21)11(19-14(15-7)16-17-18-19)8-3-2-4-9-12(8)23-6-5-22-9/h2-4,10-11H,5-6H2,1H3,(H,20,21)
InChIKeyPEIIOEZFTABIGF-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.84
Rot. Bonds2

About 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 91078121) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID91078121
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=Nc2nnnn2C(c2cccc3c2OCCO3)C1C(=O)O
InChIInChI=1S/C14H13N5O4/c1-7-10(13(20)21)11(19-14(15-7)16-17-18-19)8-3-2-4-9-12(8)23-6-5-22-9/h2-4,10-11H,5-6H2,1H3,(H,20,21)
InChIKeyPEIIOEZFTABIGF-UHFFFAOYSA-N
XLogP0.84
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 91078121) is 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=Nc2nnnn2C(c2cccc3c2OCCO3)C1C(=O)O.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is PEIIOEZFTABIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-7-10(13(20)21)11(19-14(15-7)16-17-18-19)8-3-2-4-9-12(8)23-6-5-22-9/h2-4,10-11H,5-6H2,1H3,(H,20,21).
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91078121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).