2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H17N5O4 — CID 135849413

IUPAC2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C15H17N5O4/c1-9-12(14(22)24-8-7-23-2)13(10-3-5-11(21)6-4-10)20-15(16-9)17-18-19-20/h3-6,13,21H,7-8H2,1-2H3,(H,16,17,19)/t13-/m0/s1
InChIKeyJZIWYWYSWIWCLF-ZDUSSCGKSA-N
MW331.33 g/mol
LogP0.86
Rot. Bonds5

About 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135849413) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135849413
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C15H17N5O4/c1-9-12(14(22)24-8-7-23-2)13(10-3-5-11(21)6-4-10)20-15(16-9)17-18-19-20/h3-6,13,21H,7-8H2,1-2H3,(H,16,17,19)/t13-/m0/s1
InChIKeyJZIWYWYSWIWCLF-ZDUSSCGKSA-N
XLogP0.86
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633114
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
2-methoxyethyl 7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633145
2-methoxyethyl (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776632
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
2-methoxyethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633126
2-methoxyethyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776645
(7S)-7-(4-hydroxyphenyl)-N,5-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135968830
2-methoxyethyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633137
propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135849413) is 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)cc1.
What is the InChIKey of 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is JZIWYWYSWIWCLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-9-12(14(22)24-8-7-23-2)13(10-3-5-11(21)6-4-10)20-15(16-9)17-18-19-20/h3-6,13,21H,7-8H2,1-2H3,(H,16,17,19)/t13-/m0/s1.
What are the key properties of 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135849413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).