benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C18H16N6O2 — CID 2791023

IUPACbenzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)n2nnnc2N1
InChIInChI=1S/C18H16N6O2/c1-12-15(17(25)26-11-13-6-3-2-4-7-13)16(14-8-5-9-19-10-14)24-18(20-12)21-22-23-24/h2-10,16H,11H2,1H3,(H,20,21,23)
InChIKeyGAKVZIKEJMPOKO-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.10
Rot. Bonds4

About benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2791023) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2791023
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Namebenzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)n2nnnc2N1
InChIInChI=1S/C18H16N6O2/c1-12-15(17(25)26-11-13-6-3-2-4-7-13)16(14-8-5-9-19-10-14)24-18(20-12)21-22-23-24/h2-10,16H,11H2,1H3,(H,20,21,23)
InChIKeyGAKVZIKEJMPOKO-UHFFFAOYSA-N
XLogP2.10
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2791023) is benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)n2nnnc2N1.
What is the InChIKey of benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GAKVZIKEJMPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-12-15(17(25)26-11-13-6-3-2-4-7-13)16(14-8-5-9-19-10-14)24-18(20-12)21-22-23-24/h2-10,16H,11H2,1H3,(H,20,21,23).
What are the key properties of benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2791023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).