5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid

C30H33N15O12 — CID 161075513

IUPAC5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)O)n2nnnc2n1.CCOC(=O)c1cc(C(=O)O)nc2nnnn12.CCOC(=O)c1cc(C(=O)OC(C)(C)C)nc2nnnn12
InChIInChI=1S/C12H15N5O4.C10H11N5O4.C8H7N5O4/c1-5-20-10(19)8-6-7(9(18)21-12(2,3)4)13-11-14-15-16-17(8)11;1-10(2,3)19-8(18)5-4-6(7(16)17)15-9(11-5)12-13-14-15;1-2-17-7(16)5-3-4(6(14)15)9-8-10-11-12-13(5)8/h6H,5H2,1-4H3;4H,1-3H3,(H,16,17);3H,2H2,1H3,(H,14,15)
InChIKeyUFFFLGWTDLEPNQ-UHFFFAOYSA-N
MW795.69 g/mol
LogP0.22
Rot. Bonds8

About 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid

5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 161075513) has the molecular formula C30H33N15O12 and a molecular weight of 795.69 g/mol. Its IUPAC name is 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID161075513
Molecular FormulaC30H33N15O12
Molecular Weight795.69 g/mol
Exact Mass795.24
IUPAC Name5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)O)n2nnnc2n1.CCOC(=O)c1cc(C(=O)O)nc2nnnn12.CCOC(=O)c1cc(C(=O)OC(C)(C)C)nc2nnnn12
InChIInChI=1S/C12H15N5O4.C10H11N5O4.C8H7N5O4/c1-5-20-10(19)8-6-7(9(18)21-12(2,3)4)13-11-14-15-16-17(8)11;1-10(2,3)19-8(18)5-4-6(7(16)17)15-9(11-5)12-13-14-15;1-2-17-7(16)5-3-4(6(14)15)9-8-10-11-12-13(5)8/h6H,5H2,1-4H3;4H,1-3H3,(H,16,17);3H,2H2,1H3,(H,14,15)
InChIKeyUFFFLGWTDLEPNQ-UHFFFAOYSA-N
XLogP0.22
TPSA347.71 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.69
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid with MolForge

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Related Compounds

7-(trifluoromethyl)tetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 105492111
2-amino-7-methoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461318
3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59462406
7-cyclopropyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 105456993
4-ethoxy-6-methoxycarbonylpyridine-2-carboxylic acid
CID 23292064
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204
ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 4144728
7-methoxycarbonyl-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143346586
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
5-ethoxycarbonylimidazo[1,2-a]pyridine-2-carboxylic acid
CID 155820424

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 161075513) is 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid is CC(C)(C)OC(=O)c1cc(C(=O)O)n2nnnc2n1.CCOC(=O)c1cc(C(=O)O)nc2nnnn12.CCOC(=O)c1cc(C(=O)OC(C)(C)C)nc2nnnn12.
What is the InChIKey of 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is UFFFLGWTDLEPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4.C10H11N5O4.C8H7N5O4/c1-5-20-10(19)8-6-7(9(18)21-12(2,3)4)13-11-14-15-16-17(8)11;1-10(2,3)19-8(18)5-4-6(7(16)17)15-9(11-5)12-13-14-15;1-2-17-7(16)5-3-4(6(14)15)9-8-10-11-12-13(5)8/h6H,5H2,1-4H3;4H,1-3H3,(H,16,17);3H,2H2,1H3,(H,14,15).
What are the key properties of 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 795.69 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 161075513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).