tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C20H21N5O2 — CID 91482202

IUPACtert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2cccc3ccccc23)C1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21N5O2/c1-12-16(18(26)27-20(2,3)4)17(25-19(21-12)22-23-24-25)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16-17H,1-4H3
InChIKeyLQOQWUKPQBIYLB-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 91482202) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID91482202
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Nametert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=Nc2nnnn2C(c2cccc3ccccc23)C1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21N5O2/c1-12-16(18(26)27-20(2,3)4)17(25-19(21-12)22-23-24-25)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16-17H,1-4H3
InChIKeyLQOQWUKPQBIYLB-UHFFFAOYSA-N
XLogP3.48
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 91482202) is tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=Nc2nnnn2C(c2cccc3ccccc23)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LQOQWUKPQBIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12-16(18(26)27-20(2,3)4)17(25-19(21-12)22-23-24-25)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16-17H,1-4H3.
What are the key properties of tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-7-naphthalen-1-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 91482202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).