tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C18H23N5O3 — CID 136776692

IUPACtert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC(C)(C)C)=C(C)Nc2nnnn21
InChIInChI=1S/C18H23N5O3/c1-6-25-13-10-8-7-9-12(13)15-14(16(24)26-18(3,4)5)11(2)19-17-20-21-22-23(15)17/h7-10,15H,6H2,1-5H3,(H,19,20,22)/t15-/m0/s1
InChIKeyRXQVMDCXJAWQJW-HNNXBMFYSA-N
MW357.41 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136776692) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136776692
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Nametert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC(C)(C)C)=C(C)Nc2nnnn21
InChIInChI=1S/C18H23N5O3/c1-6-25-13-10-8-7-9-12(13)15-14(16(24)26-18(3,4)5)11(2)19-17-20-21-22-23(15)17/h7-10,15H,6H2,1-5H3,(H,19,20,22)/t15-/m0/s1
InChIKeyRXQVMDCXJAWQJW-HNNXBMFYSA-N
XLogP2.70
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192300
(7R)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845761
methyl 7-[2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135885074
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
tert-butyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136823245
benzyl 7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827160
tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633158
5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827187
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
tert-butyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136913703
tert-butyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795699
butyl 7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805822

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136776692) is tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccccc1[C@H]1C(C(=O)OC(C)(C)C)=C(C)Nc2nnnn21.
What is the InChIKey of tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RXQVMDCXJAWQJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-6-25-13-10-8-7-9-12(13)15-14(16(24)26-18(3,4)5)11(2)19-17-20-21-22-23(15)17/h7-10,15H,6H2,1-5H3,(H,19,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136776692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).