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

C15H18N6O2 — CID 135633158

IUPACtert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccnc2)n2nnnc2N1
InChIInChI=1S/C15H18N6O2/c1-9-11(13(22)23-15(2,3)4)12(10-6-5-7-16-8-10)21-14(17-9)18-19-20-21/h5-8,12H,1-4H3,(H,17,18,20)
InChIKeyQEKJEBXGENSOIY-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.70
Rot. Bonds2

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

tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135633158) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135633158
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Nametert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccnc2)n2nnnc2N1
InChIInChI=1S/C15H18N6O2/c1-9-11(13(22)23-15(2,3)4)12(10-6-5-7-16-8-10)21-14(17-9)18-19-20-21/h5-8,12H,1-4H3,(H,17,18,20)
InChIKeyQEKJEBXGENSOIY-UHFFFAOYSA-N
XLogP1.70
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795699
tert-butyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136913703
tert-butyl (7S)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776745
(7R)-N,N-diethyl-5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737296
tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795711
tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776692
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
(7R)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 693556
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
tert-butyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136823245
(7R)-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188356
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135633158) is tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2cccnc2)n2nnnc2N1.
What is the InChIKey of tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QEKJEBXGENSOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-9-11(13(22)23-15(2,3)4)12(10-6-5-7-16-8-10)21-14(17-9)18-19-20-21/h5-8,12H,1-4H3,(H,17,18,20).
What are the key properties of tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 314.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135633158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).